Thomas-Fermi theory is an approximate method, which is widely used to describe the properties of matter at various hierarchical levels （atomic nucleus, atom, molecule, solid, etc.）. Special development is achieved u...Thomas-Fermi theory is an approximate method, which is widely used to describe the properties of matter at various hierarchical levels （atomic nucleus, atom, molecule, solid, etc.）. Special development is achieved using Thomas-Fermi theory to the theory of extreme states of matter appearing under high pressures, high temperatures or strong external fields. Relevant sections of physics and related sciences （astrophysics, quantum chemistry, a number of applied sciences） determine the scope of Thomas-Fermi theory. Popularity Thomas-Fermi theory is related to its relative simplicity, clarity and versatility. The latter means that result of the calculation by Thomas-Fermi theory applies immediately to all chemical elements： the transition from element to element is as simple scale transformation. These features make it highly convenient tool for qualitative and, in many cases, quantitative analysis.展开更多
Mg2Sn(100)surfaces were investigated using ab-initio method based on density functional theory in order to explore the surface properties.It is found that both the eleven-layers for Mg-termination surfaces and the nin...Mg2Sn(100)surfaces were investigated using ab-initio method based on density functional theory in order to explore the surface properties.It is found that both the eleven-layers for Mg-termination surfaces and the nine-layers for Sn-termination surfaces are all converged very well.The effects of relaxation mainly occurred within the three outermost atomic layers for both Mg and Sn terminations during the surface relaxation.Mg-termination surfaces are more stable than Sn-termination surfaces according to the analysis of surface energy.The density of states reveals the metallic property of both Mg-termination and Sn-termination surfaces.Covalent bonding exists in Mg2Sn(100)surfaces according to the analysis of partial density of states.展开更多
Thomas-Fermi theory is an approximate method, which is widely used to describe the properties of matter at various hierarchical levels (atomic nucleus, atom, molecule, solid, etc.). Special development is achieved usi...Thomas-Fermi theory is an approximate method, which is widely used to describe the properties of matter at various hierarchical levels (atomic nucleus, atom, molecule, solid, etc.). Special development is achieved using Thomas-Fermi theory to the theory of extreme states of matter appearing under high pressures, high temperatures or strong external fields. Relevant sections of physics and related sciences (astrophysics, quantum chemistry, a number of applied sciences) determine the scope of Thomas-Fermi theory. Popularity Thomas-Fermi theory is related to its relative simplicity, clarity and versatility. The latter means that the result of the calculation by Thomas-Fermi theory applies immediately to all chemical elements: the transition from element to element is as simple scale transformation. These features make it to be a highly convenient tool for qualitative and, in many cases, and quantitative analysis.展开更多
According to first-principles density functional calculations, we have investigated the magnetic properties of Mn- doped GaN with defects, Ga1-x-yVGxMny N1-z-tVNzOt with Mn substituted at Ga sites, nitrogen vacancies ...According to first-principles density functional calculations, we have investigated the magnetic properties of Mn- doped GaN with defects, Ga1-x-yVGxMny N1-z-tVNzOt with Mn substituted at Ga sites, nitrogen vacancies VN, gallium vacancies VG and oxygen substituted at nitrogen sites. The magnetic interaction in Mn-doped GaN favours the ferromagnetic coupling via the double exchange mechanism. The ground state is found to be well described by a model based on a Mn3＋-d5 in a high spin state coupled via a double exchange to a partially delocalized hole accommodated in the 2p states of neighbouring nitrogen ions. The effect of defects on ferromagnetic coupling is investigated. It is found that in the presence of donor defects, such as oxygen substituted at nitrogen sites, nitrogen vacancy antiferromagnetic interactions appear, while in the case of Ga vacancies, the interactions remain ferromagnetic; in the case of acceptor defects like Mg and Zn codoping, ferromagnetism is stabilized. The formation energies of these defects are computed. Furthermore, the half-metallic behaviours appear in some studied compounds.展开更多
Many of the technology and computational chemistry applications are used to study drugs and their biological effects. Flutab®drug contains Paracetamol, Diphenhydramine and Pseudoephedrine. Ab-initio calculatio...Many of the technology and computational chemistry applications are used to study drugs and their biological effects. Flutab®drug contains Paracetamol, Diphenhydramine and Pseudoephedrine. Ab-initio calculations were performed at DFT/B3LYP and HF methods with three basis sets, namely, STO-3G, 3-21G, and 6-31G(d) in order to calculate the dipole moments of the three constituents of Flutab®drug. The Diphenhydramine compound was found to be the most stable constituent, with the lowest value of dipole moment.展开更多
Effectively separating bastnaesite from calcium-bearing gangue minerals(particularly calcite)presents a formidable challenge,making the development of efficient collectors crucial.To achieve this,we have designed and ...Effectively separating bastnaesite from calcium-bearing gangue minerals(particularly calcite)presents a formidable challenge,making the development of efficient collectors crucial.To achieve this,we have designed and synthesized a novel,highly efficient,water-soluble cationic collector,N-dodecylisopropanolamine(NDIA),for use in the bastnaesite-calcite flotation process.Density functional theory(DFT)calculations identified the amine nitrogen atom in NDIA as the site most susceptible to electrophilic attack and electron loss.By introducing an OH group into the traditional collector dodecylamine(DDA)structure,NDIA provided additional adsorption sites,enabling synergistic adsorption on the surface of bastnaesite,thereby significantly enhancing both the floatability and selectivity of these minerals.The recovery of bastnaesite was 76.02%,while the calcite was 1.26%.The NDIA markedly affected the zeta potential of bastnaesite,while its impact on calcite was relatively minor.Detailed Fourier-transform infrared spectroscopy(FTIR)and X-ray photoelectron spectroscopy(XPS)results elucidated that the―NH―and―OH groups in NDIA anchored onto the bastnaesite surface through robust electrostatic and hydrogen bonding interactions,thereby enhancing bastnaesite's affinity for NDIA.Furthermore,in situ atomic force microscopy(AFM)provided conclusive evidence of NDIA aggregation on the bastnaesite surface,improving contact angle and hydrophobicity,and significantly boosting the flotation recovery of bastnaesite.展开更多
Desorption energies of dichloromethane （CH2C12） and water （H20） in a metal-organic framework, MIL-53（A1）, were investi- gated by the combination of experimental （differential scanning calorimeter, DSC） and com...Desorption energies of dichloromethane （CH2C12） and water （H20） in a metal-organic framework, MIL-53（A1）, were investi- gated by the combination of experimental （differential scanning calorimeter, DSC） and computational （ab-initio calculations） methods. The differences of desorption energy and natural log of the frequency factor of CH2C12 and H20 in MIL-53（A1） were analyzed by a thermo active process using DSC measurements. The interaction energy of vip molecules with MIL-53（A1）, which corresponds to the desorption in the thermal active process, was explored using ab-initio calculation. As a result of the difference in the interaction energies of H20 and CH2C12 in MIL-53（A1）, the site near the p2-OH groups has two potential wells Both experimentally and computationally, MIL-53 presents the preferential adsorption of CH2C12 than H20.展开更多
The substituent effect of sulfoxides in solvent extraction of palladium is investigated theoretically by using di-n-hexyl and diphenyl sulfoxide-palladium （Ⅱ） adducts as model complexes. RHF, DFT and two half-and-h...The substituent effect of sulfoxides in solvent extraction of palladium is investigated theoretically by using di-n-hexyl and diphenyl sulfoxide-palladium （Ⅱ） adducts as model complexes. RHF, DFT and two half-and-half functional （BHandHLYP and BHandH） methods have been applied in the geometry optimization, and BHandH method at the 6-31G^＊ level （Pd, 3-21G^＊） can give adequate accuracy for both free sulfoxides and their Pd （Ⅱ） complexes. As compared to diphenyl sulfoxide （DPSO）, the better affinity of di-n-hexyl sulfoxide （DHSO） towards Pd（Ⅱ） has been reasonably explained by a stronger electronic transfer, shorter Pd-S bond length and a larger binding energy in its Pd （Ⅱ） complex.展开更多
I had the privilege and the pleasure to work closely with Stephen J. Pennycook for about twenty years, having a group of post-docs and Vanderbilt-University graduate students embedded in his electron microscopy group ...I had the privilege and the pleasure to work closely with Stephen J. Pennycook for about twenty years, having a group of post-docs and Vanderbilt-University graduate students embedded in his electron microscopy group at Oak Ridge National Laboratory, spending on average a day per week there. We combined atomic-resolution imaging of materials,electron-energy-loss spectroscopy, and density-functional-theory calculations to explore and elucidate diverse materials phenomena, often resolving long-standing issues. This paper is a personal perspective of that journey, highlighting a few examples to illustrate the power of combining theory and microscopy and closing with an assessment of future prospects.展开更多
This comprehensive review examines the structural,mechanical,electronic,and thermodynamic properties of Mg-Li-Al alloys,focusing on their corrosion resistance and mechanical performance enhancement.Utilizing first-pri...This comprehensive review examines the structural,mechanical,electronic,and thermodynamic properties of Mg-Li-Al alloys,focusing on their corrosion resistance and mechanical performance enhancement.Utilizing first-principles calculations based on Density Functional Theory(DFT)and the quasi-harmonic approximation(QHA),the combined properties of the Mg-Li-Al phase are explored,revealing superior incompressibility,shear resistance,and stiffness compared to individual elements.The review highlights the brittleness of the alloy,supported by B/G ratios,Cauchy pressures,and Poisson’s ratios.Electronic structure analysis shows metallic behavior with varied covalent bonding characteristics,while Mulliken population analysis emphasizes significant electron transfer within the alloy.This paper also studied thermodynamic properties,including Debye temperature,heat capacity,enthalpy,free energy,and entropy,which are precisely examined,highlighting the Mg-Li-Al phase sensitive to thermal conductivity and thermal performance potential.Phonon density of states(PHDOS)confirms dynamic stability,while anisotropic sound velocities reveal elastic anisotropies.This comprehensive review not only consolidates the current understanding of the Mg-Li-Al alloy’s properties but also proposes innovative strategies for enhancing corrosion resistance.Among these strategies is the introduction of a corrosion barrier akin to the Mg-Li-Al network,which holds promise for advancing both the applications and performance of these alloys.This review serves as a crucial foundation for future research aimed at optimizing alloy design and processing methods.展开更多
Fire retardant CNTs/WPP/Gel composite papers were fabricated by incorporating bio-based carbon nanotubes(CNTs)recycled from mature beech pinewood sawdust(MB)and cellulosic waste printed paper(WPP)into a gelatin soluti...Fire retardant CNTs/WPP/Gel composite papers were fabricated by incorporating bio-based carbon nanotubes(CNTs)recycled from mature beech pinewood sawdust(MB)and cellulosic waste printed paper(WPP)into a gelatin solution(Gel)and allowing the mixture to dry at room temperature.The CNTs within the WPP matrix formed a network,enhancing the mechanical and thermal properties of the resulting CNTs paper sheet.In comparison to pure WPP/Gel,CNTs/WPP/Gel exhibited superior flexibility,mechanical toughness,and notable flame retardancy characteristics.This study provides a unique and practical method for producing flame-retardant CNTs/WPP/Gel sheets,suitable for diverse industrial applications,especially packaging,where used paper materials pose a significant fire risk.Bio-CNT-based fire-resistant packaging offers enhanced safety during transportation and storage.The sheets demonstrated increased strength and stiffness,with optimal mechanical properties achieved at a 20%CNTs loading.Additionally,thermal stability was improved,as confirmed by thermogravimetric analysis(TGA)and differential thermogravimetry(DTG).Flame retardancy tests revealed a rise in LOI(Limiting Oxygen Index)values with increasing CNTs content,indicating the CNTs’effectiveness in inhibiting combustion.The compatibility of recycled paper,CNTs,and Gel suggests potential applications in industrial fields,capitalizing on the biocompatible and biodegradable nature of cellulose.Density functional theory(DFT)calculations using the B3LYP with the 6-31G(d)basis set were employed to optimize the stability of these compounds and elucidate their chemical interactions.展开更多
As cataract surgery progresses from “restoration of sight” to “refractive correction”, precise prediction of intraocular lens (IOL) power is critical for enhancing postoperative visual quality in patients. IOL pow...As cataract surgery progresses from “restoration of sight” to “refractive correction”, precise prediction of intraocular lens (IOL) power is critical for enhancing postoperative visual quality in patients. IOL power calculation methods have evolved and innovated throughout time, from early theoretical and regression formulas to nonlinear formulas for estimating effective lens position (ELP), multivariable formulas, and innovative formulas that use optical principles and AI-based online formulas. This paper thoroughly discusses the development and iteration of traditional IOL calculation formulas, the emergence of new IOL calculation formulas, and the selection of IOL calculation formulas for different patients in the era of refractive cataract surgery, serving as a reference for “personalized” IOL implantation in clinical practice.展开更多
The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods i...The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP+ molecular ion in both experimental and theoretical research.展开更多
The longitudinal cracks distributed along the dam axis in the corridor of a dam may have potential safety hazards.According to the detection results of crack depth and width and the analysis of monitoring data,a three...The longitudinal cracks distributed along the dam axis in the corridor of a dam may have potential safety hazards.According to the detection results of crack depth and width and the analysis of monitoring data,a three-dimensional finite element model is established for numerical simulation calculation and the influence of cracks on the safety of dam structure is analyzed from different aspects such as deformation,stress value,and distribution range.The calculation results show that the maximum principal tensile stress value and the location of the dam body are basically independent of the change of crack depth(within 1.0 m).Regarding local stress around the corridor,the high upstream water level causes cracks to deepen,resulting in an increase in the maximum tensile stress near the crack tip and an expansion of the tensile stress region.展开更多
The deformation energy(Wd)of soil-like tectonic coal is crucial for investigating the mechanism of coal and gas outbursts.Tectonic coal has a significant nonlinear constitutive relationship,which makes traditional ela...The deformation energy(Wd)of soil-like tectonic coal is crucial for investigating the mechanism of coal and gas outbursts.Tectonic coal has a significant nonlinear constitutive relationship,which makes traditional elastic-based models for computing Wdunsuitable.Inspired by critical state soil mechanics,this study theoretically established a new calculation model of Wdsuitable for the coal with nonlinear deformation characteristics.In the new model,the relationship between energy and stress no longer follows the square law(observed in traditional linear elastic models)but exhibits a power function,with the theoretical value of the power exponent ranging between 1 and 2.Hydrostatic cyclic loading and unloading experiments were conducted on four groups of tectonic coal samples and one group of intact coal samples.The results indicated that the relationship between Wdand stress for both intact and tectonic coal follows a power law.The exponents for intact and tectonic coal are close to 2 and 1,respectively.The stress-strain curve of intact coal exhibits small deformation and linear characteristics,whereas the stress-strain curves of tectonic coal show large deformation and nonlinear characteristics.The study specifically investigates the role of coal viscosity in the cyclic loading/unloading process.The downward bending in the unloading curves can be attributed to the time-dependent characteristics of coal,particularly its viscoelastic behavior.Based on experimental statistics,the calculation model of Wdwas further simplified.The simplified model involves only one unknown parameter,which is the power exponent between Wdand stress.The measured Wdof the coal samples increases with the number of load cycles.This phenomenon is attributed to coal's viscoelastic deformation.Within the same stress,the Wdof tectonic coal is an order of magnitude greater than that of intact coal.The calculation model of Wdproposed in this paper provides a new tool for studying the energy principle of coal and gas outbursts.展开更多
In this paper, cold simulation experiments and numerical calculations are conducted to predict 3 D flow field aerodynamics for an oil furnace after being retrofitted due to its fuel variation. K ε model and SIMPLE ...In this paper, cold simulation experiments and numerical calculations are conducted to predict 3 D flow field aerodynamics for an oil furnace after being retrofitted due to its fuel variation. K ε model and SIMPLE program under body fit coordination (BFC) system, in which TTM non orthogonal method is used to control the irregular geometric boundary, are adopted to solve the control equations. Model tests are conducted to check the calculation results, showing that they are in agreement with each other. Three different alternatives with different side window locations are also calculated to optimize the designs. The field retrofitting results show that the combination of cold tests with numerical calculations has prosperous application in retrofitting or renewing medium and small boilers.展开更多
Our calculations are based on the modeling technique and simulation Ab-Initio that appeals to the Density Functional Theory (DFT) relying on the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method that re...Our calculations are based on the modeling technique and simulation Ab-Initio that appeals to the Density Functional Theory (DFT) relying on the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method that requires a calculation process using approximations such as Local Density (LDA) and Generalized Gradient (GGA) developed in the modelling software of nanostructures WIEN2k. The optimal structure of the binary semiconductor ZnSe crystallizing in the complex phase of Zinc Blende (B3) was determined by studying the variation of energy depending on the volume of the elementary cell. Then the electronic properties of the optimized state were analyzed such as the gap energy, the total density of states (TDOS), the partial density of states (PDOS) and the repartition of the electronic charge density. The obtained results were successful compared with other theoretical and experimental values reported in literature.展开更多
We investigated the structural evolution and elecfronic properties of ConC3-/0 and ConC4-/0 （n=1-4） clusters by using mass-selected photoelectron spectroscopy and density functional theory calculations. The adiabati...We investigated the structural evolution and elecfronic properties of ConC3-/0 and ConC4-/0 （n=1-4） clusters by using mass-selected photoelectron spectroscopy and density functional theory calculations. The adiabatic and vertical detachment energies of CO1-4C3- and COl-4C4- were obtained from their photoelectron spectra. By comparing the theoretical results with the experimental data, the global minimum structures were determined. The results indicate that the carbon atoms of ConC3-/0 and ConC4-/0 （n=1-4） are separated from each other gradually with increasing number of cobalt atoms but a C2 unit still remains at n=4. It is interesting that the Co2C3- and Co2C4- anions have planar structures whereas the neutral Co2C3 and Co2C4 have linear structures with the Co atoms at two ends. The Co3C3- anion has a planar structure with a Co2C2 four-membered ring and a Co3C four-membered ring sharing a Co-Co bond, while the neutral Co3C3 is a three-dimensional structure with a C2 unit and a C atom connecting to two faces of the Co3 triangle.展开更多
Two-phase equilibria between the ferromagnetic fcc and the paramagnetic fcc phase from 800 ℃ to 900 ℃ in the Co-rich region have been detected by the diffusion couple technique. Two phase separation region of the fc...Two-phase equilibria between the ferromagnetic fcc and the paramagnetic fcc phase from 800 ℃ to 900 ℃ in the Co-rich region have been detected by the diffusion couple technique. Two phase separation region of the fcc has been confirmed along the Curie temperature.The phase equilibria including the present results and the thermodynamic data of the Co-Cr system reported in the literature were analyzed on the basis of the thermodynamic evaluation. A set of thermodynamic values for the liquid, fcc, hcp, bcc, sigma phases was obtained. The calculated phase equilibria were in good agreement with most of the experimental data.展开更多
GeoPyTool is an open source application developed for geological calculations and plots,such as geochemical classification,parameter calculation,basic statistical analysis and diagrams for structural geology.More than...GeoPyTool is an open source application developed for geological calculations and plots,such as geochemical classification,parameter calculation,basic statistical analysis and diagrams for structural geology.More than acting as a link from raw data stored in Microsoft Excel■(MS Excel)files to vector graphic files,GeoPyTool includes recently developed routines that have not been included in previous software,such as the calculation of the Ce(Ⅳ)/Ce(Ⅲ)ratio for zircons as a method to examine the temporal evolution of oxygen fugacity in the magmatic source for igneous rocks,and the temperature calculator with titanium in zircon and zirconium in rutile.Besides these routines,GeoPyTool also allows users to load any figure from articles or books as a base map.As a Python-based crossplatform program,GeoPyTool works on Windows?,MacOS X?and GNU/Linux.GeoPyTool can do the whole process from data to results without the dependence of Microsoft Excel?,CorelDraw?and other similar software.It takes Excel?XLSX and CSV(Comma Separated Value)as the formats of both the input data source files and the output calculation results files.The figures generated by GeoPyTool can be saved as portable network graphics(PNG),scalable vector graphics(SVG)or portable document format(PDF).Another highlight of GeoPyTool is the multilingual support,the official versio n of GeoPyTool supports both Chinese and English,and additional languages can be loaded through interface files.GeoPyTool is still in the development stage and will be expanded with further geochemical and structural geology routines.As an open source project,all source code of GeoPyTool are accessible on Github(https://github.com/GeoPyTool/GeoPyTool).Users with Python experience can join in the development team and build more complex functions expanding the capabilities of GeoPyTool.展开更多
文摘Thomas-Fermi theory is an approximate method, which is widely used to describe the properties of matter at various hierarchical levels （atomic nucleus, atom, molecule, solid, etc.）. Special development is achieved using Thomas-Fermi theory to the theory of extreme states of matter appearing under high pressures, high temperatures or strong external fields. Relevant sections of physics and related sciences （astrophysics, quantum chemistry, a number of applied sciences） determine the scope of Thomas-Fermi theory. Popularity Thomas-Fermi theory is related to its relative simplicity, clarity and versatility. The latter means that result of the calculation by Thomas-Fermi theory applies immediately to all chemical elements： the transition from element to element is as simple scale transformation. These features make it highly convenient tool for qualitative and, in many cases, quantitative analysis.
基金This work was supported by the National Natural Science Foundation of China(Nos.51464034 and 51301107).
文摘Mg2Sn(100)surfaces were investigated using ab-initio method based on density functional theory in order to explore the surface properties.It is found that both the eleven-layers for Mg-termination surfaces and the nine-layers for Sn-termination surfaces are all converged very well.The effects of relaxation mainly occurred within the three outermost atomic layers for both Mg and Sn terminations during the surface relaxation.Mg-termination surfaces are more stable than Sn-termination surfaces according to the analysis of surface energy.The density of states reveals the metallic property of both Mg-termination and Sn-termination surfaces.Covalent bonding exists in Mg2Sn(100)surfaces according to the analysis of partial density of states.
文摘Thomas-Fermi theory is an approximate method, which is widely used to describe the properties of matter at various hierarchical levels (atomic nucleus, atom, molecule, solid, etc.). Special development is achieved using Thomas-Fermi theory to the theory of extreme states of matter appearing under high pressures, high temperatures or strong external fields. Relevant sections of physics and related sciences (astrophysics, quantum chemistry, a number of applied sciences) determine the scope of Thomas-Fermi theory. Popularity Thomas-Fermi theory is related to its relative simplicity, clarity and versatility. The latter means that the result of the calculation by Thomas-Fermi theory applies immediately to all chemical elements: the transition from element to element is as simple scale transformation. These features make it to be a highly convenient tool for qualitative and, in many cases, and quantitative analysis.
文摘According to first-principles density functional calculations, we have investigated the magnetic properties of Mn- doped GaN with defects, Ga1-x-yVGxMny N1-z-tVNzOt with Mn substituted at Ga sites, nitrogen vacancies VN, gallium vacancies VG and oxygen substituted at nitrogen sites. The magnetic interaction in Mn-doped GaN favours the ferromagnetic coupling via the double exchange mechanism. The ground state is found to be well described by a model based on a Mn3＋-d5 in a high spin state coupled via a double exchange to a partially delocalized hole accommodated in the 2p states of neighbouring nitrogen ions. The effect of defects on ferromagnetic coupling is investigated. It is found that in the presence of donor defects, such as oxygen substituted at nitrogen sites, nitrogen vacancy antiferromagnetic interactions appear, while in the case of Ga vacancies, the interactions remain ferromagnetic; in the case of acceptor defects like Mg and Zn codoping, ferromagnetism is stabilized. The formation energies of these defects are computed. Furthermore, the half-metallic behaviours appear in some studied compounds.
文摘Many of the technology and computational chemistry applications are used to study drugs and their biological effects. Flutab®drug contains Paracetamol, Diphenhydramine and Pseudoephedrine. Ab-initio calculations were performed at DFT/B3LYP and HF methods with three basis sets, namely, STO-3G, 3-21G, and 6-31G(d) in order to calculate the dipole moments of the three constituents of Flutab®drug. The Diphenhydramine compound was found to be the most stable constituent, with the lowest value of dipole moment.
基金supported by the the National Key R&D Program of China(No.2021YFC2900800)National Natural Science Foundation of China(Nos.52425406,51874247,51922091,and 52204285)+4 种基金the Open Research Fund of State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization(No.CNMRCUKF2001)Science and Technology Major Project of Ordos City-Iconic Innovation Team and “Rejuvenating Inner Mongolia through Science and Technology”(No.202204/2023)Yueqi Outstanding Scholar Award of CUMTB(No.202022)Funded by Open Foundation of State Key Laboratory of Mineral Processing(No.BGRIMM-KJSKL-2023-05)Fundamental Research Funds for the Central Universities(Ph.D.Top Innovative Talents Fund of CUMT BBJ2024048)。
文摘Effectively separating bastnaesite from calcium-bearing gangue minerals(particularly calcite)presents a formidable challenge,making the development of efficient collectors crucial.To achieve this,we have designed and synthesized a novel,highly efficient,water-soluble cationic collector,N-dodecylisopropanolamine(NDIA),for use in the bastnaesite-calcite flotation process.Density functional theory(DFT)calculations identified the amine nitrogen atom in NDIA as the site most susceptible to electrophilic attack and electron loss.By introducing an OH group into the traditional collector dodecylamine(DDA)structure,NDIA provided additional adsorption sites,enabling synergistic adsorption on the surface of bastnaesite,thereby significantly enhancing both the floatability and selectivity of these minerals.The recovery of bastnaesite was 76.02%,while the calcite was 1.26%.The NDIA markedly affected the zeta potential of bastnaesite,while its impact on calcite was relatively minor.Detailed Fourier-transform infrared spectroscopy(FTIR)and X-ray photoelectron spectroscopy(XPS)results elucidated that the―NH―and―OH groups in NDIA anchored onto the bastnaesite surface through robust electrostatic and hydrogen bonding interactions,thereby enhancing bastnaesite's affinity for NDIA.Furthermore,in situ atomic force microscopy(AFM)provided conclusive evidence of NDIA aggregation on the bastnaesite surface,improving contact angle and hydrophobicity,and significantly boosting the flotation recovery of bastnaesite.
基金supported by the National Natural Science Foundation of China(21376026)the Fundamental Research Funds for the Central Universities(2015YJS172)
文摘Desorption energies of dichloromethane （CH2C12） and water （H20） in a metal-organic framework, MIL-53（A1）, were investi- gated by the combination of experimental （differential scanning calorimeter, DSC） and computational （ab-initio calculations） methods. The differences of desorption energy and natural log of the frequency factor of CH2C12 and H20 in MIL-53（A1） were analyzed by a thermo active process using DSC measurements. The interaction energy of vip molecules with MIL-53（A1）, which corresponds to the desorption in the thermal active process, was explored using ab-initio calculation. As a result of the difference in the interaction energies of H20 and CH2C12 in MIL-53（A1）, the site near the p2-OH groups has two potential wells Both experimentally and computationally, MIL-53 presents the preferential adsorption of CH2C12 than H20.
基金This work was supported by the NNSFC (20332030, 20572027), Research Grants Council of Hong Kong and SRF for ROCS, State Education Ministry
文摘The substituent effect of sulfoxides in solvent extraction of palladium is investigated theoretically by using di-n-hexyl and diphenyl sulfoxide-palladium （Ⅱ） adducts as model complexes. RHF, DFT and two half-and-half functional （BHandHLYP and BHandH） methods have been applied in the geometry optimization, and BHandH method at the 6-31G^＊ level （Pd, 3-21G^＊） can give adequate accuracy for both free sulfoxides and their Pd （Ⅱ） complexes. As compared to diphenyl sulfoxide （DPSO）, the better affinity of di-n-hexyl sulfoxide （DHSO） towards Pd（Ⅱ） has been reasonably explained by a stronger electronic transfer, shorter Pd-S bond length and a larger binding energy in its Pd （Ⅱ） complex.
文摘I had the privilege and the pleasure to work closely with Stephen J. Pennycook for about twenty years, having a group of post-docs and Vanderbilt-University graduate students embedded in his electron microscopy group at Oak Ridge National Laboratory, spending on average a day per week there. We combined atomic-resolution imaging of materials,electron-energy-loss spectroscopy, and density-functional-theory calculations to explore and elucidate diverse materials phenomena, often resolving long-standing issues. This paper is a personal perspective of that journey, highlighting a few examples to illustrate the power of combining theory and microscopy and closing with an assessment of future prospects.
文摘This comprehensive review examines the structural,mechanical,electronic,and thermodynamic properties of Mg-Li-Al alloys,focusing on their corrosion resistance and mechanical performance enhancement.Utilizing first-principles calculations based on Density Functional Theory(DFT)and the quasi-harmonic approximation(QHA),the combined properties of the Mg-Li-Al phase are explored,revealing superior incompressibility,shear resistance,and stiffness compared to individual elements.The review highlights the brittleness of the alloy,supported by B/G ratios,Cauchy pressures,and Poisson’s ratios.Electronic structure analysis shows metallic behavior with varied covalent bonding characteristics,while Mulliken population analysis emphasizes significant electron transfer within the alloy.This paper also studied thermodynamic properties,including Debye temperature,heat capacity,enthalpy,free energy,and entropy,which are precisely examined,highlighting the Mg-Li-Al phase sensitive to thermal conductivity and thermal performance potential.Phonon density of states(PHDOS)confirms dynamic stability,while anisotropic sound velocities reveal elastic anisotropies.This comprehensive review not only consolidates the current understanding of the Mg-Li-Al alloy’s properties but also proposes innovative strategies for enhancing corrosion resistance.Among these strategies is the introduction of a corrosion barrier akin to the Mg-Li-Al network,which holds promise for advancing both the applications and performance of these alloys.This review serves as a crucial foundation for future research aimed at optimizing alloy design and processing methods.
基金The research received funding from the PRIMA International Project,between the Academy of Scientific Research and Technology(ASRT)and PRIMA,through the Joint Agreement Project“Sustainable Antimicrobial Packaging Based on a Healthy Intelligent Renewable Approach”with acronym“SAPHIRA”.
文摘Fire retardant CNTs/WPP/Gel composite papers were fabricated by incorporating bio-based carbon nanotubes(CNTs)recycled from mature beech pinewood sawdust(MB)and cellulosic waste printed paper(WPP)into a gelatin solution(Gel)and allowing the mixture to dry at room temperature.The CNTs within the WPP matrix formed a network,enhancing the mechanical and thermal properties of the resulting CNTs paper sheet.In comparison to pure WPP/Gel,CNTs/WPP/Gel exhibited superior flexibility,mechanical toughness,and notable flame retardancy characteristics.This study provides a unique and practical method for producing flame-retardant CNTs/WPP/Gel sheets,suitable for diverse industrial applications,especially packaging,where used paper materials pose a significant fire risk.Bio-CNT-based fire-resistant packaging offers enhanced safety during transportation and storage.The sheets demonstrated increased strength and stiffness,with optimal mechanical properties achieved at a 20%CNTs loading.Additionally,thermal stability was improved,as confirmed by thermogravimetric analysis(TGA)and differential thermogravimetry(DTG).Flame retardancy tests revealed a rise in LOI(Limiting Oxygen Index)values with increasing CNTs content,indicating the CNTs’effectiveness in inhibiting combustion.The compatibility of recycled paper,CNTs,and Gel suggests potential applications in industrial fields,capitalizing on the biocompatible and biodegradable nature of cellulose.Density functional theory(DFT)calculations using the B3LYP with the 6-31G(d)basis set were employed to optimize the stability of these compounds and elucidate their chemical interactions.
文摘As cataract surgery progresses from “restoration of sight” to “refractive correction”, precise prediction of intraocular lens (IOL) power is critical for enhancing postoperative visual quality in patients. IOL power calculation methods have evolved and innovated throughout time, from early theoretical and regression formulas to nonlinear formulas for estimating effective lens position (ELP), multivariable formulas, and innovative formulas that use optical principles and AI-based online formulas. This paper thoroughly discusses the development and iteration of traditional IOL calculation formulas, the emergence of new IOL calculation formulas, and the selection of IOL calculation formulas for different patients in the era of refractive cataract surgery, serving as a reference for “personalized” IOL implantation in clinical practice.
文摘The theoretical investigation of the potential energy curves, in the representation 2s+1Λ(+/-), of the 27 low-lying Doublet and Quartet electronic states of the BP+ molecular ion has been performed with the methods in quantum chemistry, the Complete Active Space Self Consistent Field (CASSCF) and the Multireference Configuration Interaction (MRCI) calculations. The harmonic vibrational frequency ωe, the inter-nuclear distance at equilibrium Re, the rotational constant Be, the electronic energy with respect to the minimum ground state energy Te, and the permanent dipole moment have also been calculated. Twenty-three new electronic states have been investigated here for the first time. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. These investigated data can be a conducive to further work on BP+ molecular ion in both experimental and theoretical research.
基金Zhejiang Provincial Natural Science Foundation of China for Young Scholars(Project No.:LQ20A020009)National College Students’Innovation and Entrepreneurship Training Program(Project No.:202311842014X)。
文摘The longitudinal cracks distributed along the dam axis in the corridor of a dam may have potential safety hazards.According to the detection results of crack depth and width and the analysis of monitoring data,a three-dimensional finite element model is established for numerical simulation calculation and the influence of cracks on the safety of dam structure is analyzed from different aspects such as deformation,stress value,and distribution range.The calculation results show that the maximum principal tensile stress value and the location of the dam body are basically independent of the change of crack depth(within 1.0 m).Regarding local stress around the corridor,the high upstream water level causes cracks to deepen,resulting in an increase in the maximum tensile stress near the crack tip and an expansion of the tensile stress region.
基金supported by the Fundamental Research Funds for the Central Universities(No.2024QN11072)National Natural Science Foundation of China(Nos.52404264 and 52174217)State Key Program of the National Natural Science Foundation of China(No.52034008)。
文摘The deformation energy(Wd)of soil-like tectonic coal is crucial for investigating the mechanism of coal and gas outbursts.Tectonic coal has a significant nonlinear constitutive relationship,which makes traditional elastic-based models for computing Wdunsuitable.Inspired by critical state soil mechanics,this study theoretically established a new calculation model of Wdsuitable for the coal with nonlinear deformation characteristics.In the new model,the relationship between energy and stress no longer follows the square law(observed in traditional linear elastic models)but exhibits a power function,with the theoretical value of the power exponent ranging between 1 and 2.Hydrostatic cyclic loading and unloading experiments were conducted on four groups of tectonic coal samples and one group of intact coal samples.The results indicated that the relationship between Wdand stress for both intact and tectonic coal follows a power law.The exponents for intact and tectonic coal are close to 2 and 1,respectively.The stress-strain curve of intact coal exhibits small deformation and linear characteristics,whereas the stress-strain curves of tectonic coal show large deformation and nonlinear characteristics.The study specifically investigates the role of coal viscosity in the cyclic loading/unloading process.The downward bending in the unloading curves can be attributed to the time-dependent characteristics of coal,particularly its viscoelastic behavior.Based on experimental statistics,the calculation model of Wdwas further simplified.The simplified model involves only one unknown parameter,which is the power exponent between Wdand stress.The measured Wdof the coal samples increases with the number of load cycles.This phenomenon is attributed to coal's viscoelastic deformation.Within the same stress,the Wdof tectonic coal is an order of magnitude greater than that of intact coal.The calculation model of Wdproposed in this paper provides a new tool for studying the energy principle of coal and gas outbursts.
文摘In this paper, cold simulation experiments and numerical calculations are conducted to predict 3 D flow field aerodynamics for an oil furnace after being retrofitted due to its fuel variation. K ε model and SIMPLE program under body fit coordination (BFC) system, in which TTM non orthogonal method is used to control the irregular geometric boundary, are adopted to solve the control equations. Model tests are conducted to check the calculation results, showing that they are in agreement with each other. Three different alternatives with different side window locations are also calculated to optimize the designs. The field retrofitting results show that the combination of cold tests with numerical calculations has prosperous application in retrofitting or renewing medium and small boilers.
文摘Our calculations are based on the modeling technique and simulation Ab-Initio that appeals to the Density Functional Theory (DFT) relying on the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method that requires a calculation process using approximations such as Local Density (LDA) and Generalized Gradient (GGA) developed in the modelling software of nanostructures WIEN2k. The optimal structure of the binary semiconductor ZnSe crystallizing in the complex phase of Zinc Blende (B3) was determined by studying the variation of energy depending on the volume of the elementary cell. Then the electronic properties of the optimized state were analyzed such as the gap energy, the total density of states (TDOS), the partial density of states (PDOS) and the repartition of the electronic charge density. The obtained results were successful compared with other theoretical and experimental values reported in literature.
文摘We investigated the structural evolution and elecfronic properties of ConC3-/0 and ConC4-/0 （n=1-4） clusters by using mass-selected photoelectron spectroscopy and density functional theory calculations. The adiabatic and vertical detachment energies of CO1-4C3- and COl-4C4- were obtained from their photoelectron spectra. By comparing the theoretical results with the experimental data, the global minimum structures were determined. The results indicate that the carbon atoms of ConC3-/0 and ConC4-/0 （n=1-4） are separated from each other gradually with increasing number of cobalt atoms but a C2 unit still remains at n=4. It is interesting that the Co2C3- and Co2C4- anions have planar structures whereas the neutral Co2C3 and Co2C4 have linear structures with the Co atoms at two ends. The Co3C3- anion has a planar structure with a Co2C2 four-membered ring and a Co3C four-membered ring sharing a Co-Co bond, while the neutral Co3C3 is a three-dimensional structure with a C2 unit and a C atom connecting to two faces of the Co3 triangle.
文摘Two-phase equilibria between the ferromagnetic fcc and the paramagnetic fcc phase from 800 ℃ to 900 ℃ in the Co-rich region have been detected by the diffusion couple technique. Two phase separation region of the fcc has been confirmed along the Curie temperature.The phase equilibria including the present results and the thermodynamic data of the Co-Cr system reported in the literature were analyzed on the basis of the thermodynamic evaluation. A set of thermodynamic values for the liquid, fcc, hcp, bcc, sigma phases was obtained. The calculated phase equilibria were in good agreement with most of the experimental data.
基金supported by the National Key Research and Development Program of China(No.2016YFC0600509)the National Natural Science Foundation of China(No.41772069)+1 种基金the China Geological Survey Program(Nos.1212011085490,12120113089600,12120114028701)the Fundamental Research Funds for the Central University(No.2652017259)
文摘GeoPyTool is an open source application developed for geological calculations and plots,such as geochemical classification,parameter calculation,basic statistical analysis and diagrams for structural geology.More than acting as a link from raw data stored in Microsoft Excel■(MS Excel)files to vector graphic files,GeoPyTool includes recently developed routines that have not been included in previous software,such as the calculation of the Ce(Ⅳ)/Ce(Ⅲ)ratio for zircons as a method to examine the temporal evolution of oxygen fugacity in the magmatic source for igneous rocks,and the temperature calculator with titanium in zircon and zirconium in rutile.Besides these routines,GeoPyTool also allows users to load any figure from articles or books as a base map.As a Python-based crossplatform program,GeoPyTool works on Windows?,MacOS X?and GNU/Linux.GeoPyTool can do the whole process from data to results without the dependence of Microsoft Excel?,CorelDraw?and other similar software.It takes Excel?XLSX and CSV(Comma Separated Value)as the formats of both the input data source files and the output calculation results files.The figures generated by GeoPyTool can be saved as portable network graphics(PNG),scalable vector graphics(SVG)or portable document format(PDF).Another highlight of GeoPyTool is the multilingual support,the official versio n of GeoPyTool supports both Chinese and English,and additional languages can be loaded through interface files.GeoPyTool is still in the development stage and will be expanded with further geochemical and structural geology routines.As an open source project,all source code of GeoPyTool are accessible on Github(https://github.com/GeoPyTool/GeoPyTool).Users with Python experience can join in the development team and build more complex functions expanding the capabilities of GeoPyTool.
