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Ab initio density functional theory approach to warm dense hydrogen:From density response to electronic correlations 认领 引用 被引量：1
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作者 Zhandos A.Moldabekov Xuecheng Shao +5 位作者 Hannah M.Bellenbaum Cheng Ma Wenhui Mi Sebastian Schwalbe Jan Vorberger Tobias Dornheim 《Matter and Radiation at Extremes》 SCIE EI CAS CSCD 2026年第2期14-20,共7页
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications.The workhorse ... Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications.The workhorse of warm dense matter theory is thermal density functional theory(DFT),which,however,suffers from two limitations:(i)its accuracy can depend on the utilized exchange-correlation functional,which has to be approximated,and(ii)it is generally limited to single-electron properties such as the density distribution.Here,we present a new ansatz combining time-dependent DFT results for the dynamic structure factor See(q,ω)with static DFT results for the density response.This allows us to estimate the electron-electron static structure factor See(q)of warm dense hydrogen with high accuracy over a broad range of densities and temperatures.In addition to its value for the study of warm dense matter,our work opens up new avenues for the future study of electronic correlations exclusively within the framework of DFT for a host of applications. 展开更多
关键词 thermal density functional theory dft whichhoweversuffers understanding properties warm dense hydrogen thermal density functional theory understand further optimize inertial confinement fusion applicationsthe warm dense matter theory electronic correlations warm dense hydrogen density functional theory
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Unraveling the methane decomposition mechanism on Fe-Ni-Ca-O composite catalysts:A combined density functional theory and microdynamic study 认领 引用
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作者 Meng Sun Xiaotong Ren +6 位作者 Lin Mu Jiajia Gao Zhen Wang Yan Shang Ming Dong Liang Wang Jianbiao Chen 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2026年第5期265-278,共14页
This study investigates methane decomposition on NiFe2O4 and CaO-Ni3 Fe catalysts via DFT and microdynamic modeling.The NiFe2O4 surface exhibits only weak physical adsorption of CH4,with a high activati... This study investigates methane decomposition on NiFe2O4 and CaO-Ni3 Fe catalysts via DFT and microdynamic modeling.The NiFe2O4 surface exhibits only weak physical adsorption of CH4,with a high activation energy of 1.87 eV for the first dehydrogenation step.Deep dehydrogenation to form CO requires overcoming an even higher activation barrier of 2.79 eV.In contrast,the CaO-Ni3 Fe interface significantly reduces the activation energy for the first CH4 dehydrogenation step.Notably,a dual-path competition emerges at this interface:a carbon deposition pathway(CH3*→C*)and a CO formation pathway(CH3*→CO).CaO promotes the oxidation of deposited carbon(C*+O→CO*)via active oxygen species,combined with interfacial electron modulation.Furthermore,CaO reduces the apparent activation energy for the CO formation pathway to 4.51 eV,thereby optimizing the selectivity towards CO generation.Regarding the dual-path reaction scenario,low-temperature reactivity is governed by carbon oxidation control,while the reaction shifts towards the conversion of the CH3*intermediate at elevated temperatures.This study elucidates the temperature-dependent mechanism of dual-path competition,providing a theoretical foundation for designing carbon-resistant methane reforming catalysts. 展开更多
关键词 Methane conversion NiFe2O4spinel CaO Density functional theory Microdynamic
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Developments in the applications of density functional theory to fractional quantum Hall systems 认领 引用
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作者 Yi Yang Yayun Hu Zi-Xiang Hu 《Communications in Theoretical Physics》 SCIE CAS CSCD 2026年第2期220-230,共11页
The fractional quantum Hall effect remains a captivating area in condensed matter physics,characterized by strongly correlated topological order,which manifests as fractionalized excitations and anyonic statistics.Num... The fractional quantum Hall effect remains a captivating area in condensed matter physics,characterized by strongly correlated topological order,which manifests as fractionalized excitations and anyonic statistics.Numerical simulations,such as exact diagonalization,density matrix renormalization groups,matrix product states,and Monte Carlo methods are essential for examining the properties of strongly correlated systems.Recently,density functional theory has been employed in this field within the framework of composite fermion theory.This paper systematically evaluates how density functional theory approaches have addressed fundamental challenges in fractional quantum Hall systems,including ground state and low-energy excitations.Special attention is given to the insights provided by density functional theory regarding composite fermion behavior,edge effects,and the nature of fractional charge and magnetoroton excitations.The discussion critically examines both the advantages and limitations of these approaches,while highlighting the productive interplay between numerical simulations and theoretical models.Future directions are explored,particularly the promising potential of time-dependent density functional theory for modeling non-equilibrium dynamics in quantum Hall systems. 展开更多
关键词 composite fermions fractional quantum Hall effect density functional theory lowlying excitations topological physics
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Suppressive effect of Armoracia rusticana and three main glucosinolates on heterocyclic amine generation in roasted fish patties and their potential mechanism analyzed by density functional theory 认领 引用
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作者 Zhuoming Huang Tiantian Huang +5 位作者 Hang Su Zihao Yang Jie Luo Qingwu Shen Chaoyi Xue Wei Quan 《Food Science and Human Wellness》 SCIE CAS CSCD 2026年第1期154-163,共10页
This study investigated the suppressive effects of Armoracia rusticana(AR)and its three main glucosinolates on both free and bound heterocyclic amines(HAs),along with their mechanisms of free radical quenching using d... This study investigated the suppressive effects of Armoracia rusticana(AR)and its three main glucosinolates on both free and bound heterocyclic amines(HAs),along with their mechanisms of free radical quenching using density functional theory.Fish patties were supplemented with varying concentrations of AR(0.5%‒1.5%)and glucosinolates(0.005%‒0.015%),showing a dose-dependent inhibition of HAs and concurrent elimination of free radicals and HAs intermediates.Glucobrassicin demonstrated the highest reactivity,which was verified by frontier orbit analysis and conceptual density functional parameters,consistent with experimental findings.Furthermore,the O-H bond connected to the sulfur atom of glucobrassicin possessed the smallest bond dissociation enthalpy(BDE)value,which indicated that this particular hydrogen atom is most susceptible to react with free radicals.Overall,AR and its glucosinolates,especially glucobrassicin,show promise as natural additives for improving food safety and quality. 展开更多
关键词 Heterocyclic amines Armoracia rusticana Glucosinolate Electron paramagnetic resonance Frontier molecular orbital theory Conceptual density functional theory
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KSSOLV-GPU 2.0:A Lightweight MATLAB Toolbox for GPU-Accelerated Plane-Wave Hybrid Functional and Spin-Polarized Density Functional Theory Calculations 认领 引用
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作者 Yehao Zeng Zhenlin Zhang +10 位作者 Zhaolong Luo Jun Gao Sheng Chen Wentiao Wu Yexuan Lin Yihong Zhang Xinming Qin Weiyi Wang Zhiwen Zhuo Shizhe Jiao Wei Hu 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2026年第2期182-196,I0169,共15页
KSSOLV(Kohn−Sham solver)is a MAT-LAB(Matrix Laboratory)toolbox de-signed for solving the Kohn-Sham density functional theory(DFT)equations by us-ing the plane-wave basis set.Leveraging the powerful capabilities of MAT... KSSOLV(Kohn−Sham solver)is a MAT-LAB(Matrix Laboratory)toolbox de-signed for solving the Kohn-Sham density functional theory(DFT)equations by us-ing the plane-wave basis set.Leveraging the powerful capabilities of MATLAB’s parallel computing toolbox and an ad-vanced,optimized calculation workflow,KSSOLV uniquely enables efficient graph-ics processing unit(GPU)acceleration,making DFT calculations accessible on standard personal computing hardware.Here,KSSOLV-GPU 2.0,as the latest release,demonstrates substantial computational gains.In benchmarks,particularly involving calculations such as hybrid functionals and spin-polar-ized systems for complex band structure analysis,KSSOLV-GPU 2.0 achieves a speedup of more than an order of magnitude compared to conventional central processing unit based im-plementations.This significant acceleration marks a pivotal advancement in performing com-plex materials simulations,making KS-DFT increasingly accessible on personal computing platforms. 展开更多
关键词 Kohn-Sham solver Density functional theory Matrix Laboratory(MATLAB) Graphics processing unit(GPU) Hybrid functional k-point sampling Spin polarization
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Density functional theory assists in promoting advanced oxidation processes:Toward efficient antibiotic degradation in waters 认领 引用
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作者 Zhihao Li Zhiruo Zhou +2 位作者 Yuan Qin Dan Huang Meizhen Wang 《Chinese Chemical Letters》 SCIE CAS CSCD 2026年第6期332-342,共11页
Antibiotic contamination in aquatic environments poses a serious threat to ecological safety and public health.However,traditional advanced oxidation processes(AOPs)face critical bottlenecks due to unclear microscopic... Antibiotic contamination in aquatic environments poses a serious threat to ecological safety and public health.However,traditional advanced oxidation processes(AOPs)face critical bottlenecks due to unclear microscopic reaction mechanisms,including ambiguous reactive species generation pathways and a lack of theoretical guidance for catalyst design.This review systematically elucidates the pivotal role of density functional theory(DFT)in antibiotic degradation via AOPs:(1)By accurately simulating catalyst electronic structures,adsorption energies,and reaction energy barriers,DFT reveals the evolution rules of active sites(e.g.,multi-element doping reduces the O–O bond cleavage energy barrier by 36%),thereby optimizing reaction pathways across photocatalysis,electrochemical oxidation,and persulfate activation systems;(2)Combined with Fukui index and molecular orbital analyses,DFT enables precise identification of vulnerable sites in antibiotic molecules(e.g.,C8/C13 of ofloxacin and O23/N15 of ciprofloxacin),and predicts the thermodynamics and kinetics of reactive species(e.g.,1O2,SO4•‒)formation;(3)Under a closed-loop"computational guidance—experimental validation"framework,DFT drives catalyst structure optimization and reaction pathway regulation,significantly enhancing AOP mineralization efficiency(e.g.,2.5-fold increase in tetracycline removal rate).Future directions should focus on integrating non-adiabatic molecular dynamics,machine learning-assisted screening,and toxicity prediction of degradation products to promote the intelligent design and green engineering of AOPs,thereby building an efficient and precise antibiotic pollution control system. 展开更多
关键词 Advanced oxidation processes(AOPs) Density functional theory(DFT) Catalyst design Reaction mechanism elucidation
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Multireference covariant density functional theory for shape coexistence and isomerism in 43S 认领 引用
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作者 En‑Fu Zhou Xian‑Ye Wu +2 位作者 Jian Xiang Jiang‑Ming Yao Peter Ring 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2026年第7期164-172,共9页
We present a new development in the multireference covariant density functional theory(MR-CDFT)for the low-lying states of odd-mass nuclei by mixing configurations with different intrinsic quadrupole shapes and differ... We present a new development in the multireference covariant density functional theory(MR-CDFT)for the low-lying states of odd-mass nuclei by mixing configurations with different intrinsic quadrupole shapes and different K quantum numbers.All configurations are projected onto the good particle numbers and angular momenta.The success of this newly developed framework is illustrated in its application to the low-lying states of 43S near the neutron magic number N=28 with shape coexistence.Our results indicate that the ground state,3∕21-,is predominantly composed of the intruder prolate one-quasiparticle(1qp)configurationν1∕2-[321].In contrast,the 7∕21-state is identified as a high-K isomer,primarily built on the prolate 1qp configurationν7∕2-[303].Additionally,the 3∕22-state is found to be an admixture dominated by an oblate configuration with Kπ=1∕2-,along with a small contribution from a prolate configuration with Kπ=3∕2-.These results demonstrate the capability of MR-CDFT to capture the intricate interplay among shape coexistence,configuration mixing,and isomerism in the low-energy structure of odd-mass nuclei around N=28,without invoking triaxiality. 展开更多
关键词 Nuclear density functional theory and extensions Collective levels Generator coordinate method Quantum number projection
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Unveiling the Roles of Ti Species and Solvent in Propylene Epoxidation With H2O2Over Titanosilicate-1 Catalyst Through Density Functional Theory Insights 认领 引用
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作者 Junxi Chen Xue Wei +2 位作者 Xinyue Wang Xiaowa Nie Xinwen Guo 《Carbon and Hydrogen》 SCIE CAS CSCD 2026年第2期269-283,共15页
The mechanism of propylene epoxidation catalyzed by distinct titanium(Ti)species within the TS-1 framework was systematically explored through DFT calculations.To elucidate the reaction pathways,rate-limiting steps,an... The mechanism of propylene epoxidation catalyzed by distinct titanium(Ti)species within the TS-1 framework was systematically explored through DFT calculations.To elucidate the reaction pathways,rate-limiting steps,and the intricate relationship between the catalyst structure and performance,several mononuclear Ti active site models,namely TiO4,Ti-IV,Ti-V,and TiO6,were meticulously constructed.The calculation results revealed that for both TiO4and TiO6,the rate-limiting step is H2O2activation,with barriers of 0.75 and 0.77 eV,respectively.In contrast,for Ti-Ⅳand Ti-Ⅴ,the rate-limiting step is propylene epoxidation,with barriers of 0.74 and 0.47 eV,respectively.Notably,the Ti-V species demonstrated optimal catalytic activity for both H2O2activation and subsequent epoxidation,whereas the other three Ti species exhibited comparable catalytic activities.The electronic property calculations provided a robust theoretical basis for the observed activity trends,aligning well with the activation barrier data.Furthermore,the presence of methanol solvent was found to have a remarkable promotional effect on H2O2activation,significantly altering the kinetic feature of the overall reaction.This effect made the highly coordinated Ti-V and TiO6species particularly promising catalysts for this reaction. 展开更多
关键词 density functional theory different Ti species propylene epoxidation with H2O2 propylene oxide reaction mechanism TS-1 catalyst
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A Density Functional Theory(DFT)Study on the Pd/Xu-Phos-Catalyzed Asymmetric Carboamination towards Isoxazolidines 认领 引用
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作者 Shi Jiayi Tong Wenyan +2 位作者 Li Zhiming Wang Quanrui Zhang Junliang 《有机化学》 SCIE CAS CSCD 北大核心 2026年第5期2044-2050,共7页
The mechanism of the Pd/Xu-Phos-catalyzed asymmetric carboamination toward isoxazolidine synthesis was investigated using density functional theory(DFT)calculations.The results indicate that the catalytic cycle procee... The mechanism of the Pd/Xu-Phos-catalyzed asymmetric carboamination toward isoxazolidine synthesis was investigated using density functional theory(DFT)calculations.The results indicate that the catalytic cycle proceeds through oxidative addition,ligand exchange,base-mediated deprotonation,cis-aminopalladation,and reductive elimination.Among these elementary steps,base-mediated deprotonation was identified as the rate-determining step,whereas cis-aminopalladation governs the enantioselectivity of the reaction.Further distortion-interaction analysis and structural analyses reveal that the enantioselectivity primarily originates from the distortion-energy difference of the Xu-Phos-Pd complex in the cis-amino-palladation path.In addition,the calculations reveal the flexible and dynamic coordination behavior of the Xu-Phos ligand throughout the catalytic cycle,and provide a molecular-level understanding of the high enantioselectivity observed experimentally.This work not only provides deeper insights into the self-adaptive coordination behavior of Xu-Phos ligands,but also offers valuable guidance for the rational design of chiral ligands in asymmetric catalysis. 展开更多
关键词 density functional theory(DFT)study palladium-catalysis asymmetric carboamination isoxazolidine
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A Benchmark Study of Density Functional Theory(DFT)Methods for Mo-Catalyzed Carbonyl Oxidative Addition 认领 引用
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作者 Chen Zitong Wang Liwei +1 位作者 Shen Xiao Qi Xiaotian 《有机化学》 SCIE CAS CSCD 北大核心 2026年第2期507-514,共8页
In molybdenum chemistry,the oxidative addition of o-quinone or 1,2-dicarbonyl compounds to molybdenum has been widely used in Mo-catalyzed C—C bond construction.The carbonyl oxidative addition to Mo(0)or Mo(Ⅱ)is the... In molybdenum chemistry,the oxidative addition of o-quinone or 1,2-dicarbonyl compounds to molybdenum has been widely used in Mo-catalyzed C—C bond construction.The carbonyl oxidative addition to Mo(0)or Mo(Ⅱ)is the critical elementary reaction of molybdenum catalysis.However,the relevant density functional theory(DFT)studies are relatively scarce,especially regarding the rational selection of functionals.In this work,14 functionals were employed to investigate the Mo-catalyzed carbonyl oxidative addition step.A benchmark study was carried out to evaluate their performance in structure optimization and energy calculation.Analyses of mean absolute error(MAE)and mean squared error(MSE)indicated that the B3LYP-D3(BJ),TPSSh,and ωB97X-D functionals exhibited superior performance in structure optimization.Using the DLPNO-CCSD(T)functional as the reference,the M06,M06-L,and MN15-L functionals exhibited good performance for energy calculation based on the structures optimized using the B3LYP-D3(BJ)functional.In particular,MN15-L provided the best performance with the smallest MAE and MSE. 展开更多
关键词 molybdenum catalysis carbonyl oxidation addition density functional theory(DFT)calculation DFT benchmark study
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A Cost-Effective Approach to Precisely Estimate Singlet-Triplet Energy Gaps in MR-TADF Molecules:Combining Delta Self-Consistent Field and Time-Dependent Density Functional Theory Methods 认领 引用
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作者 Qian Jina Dong Wang 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2026年第1期41-50,I0021-I0032,I0042,共10页
As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency... As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔEST)of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔESTwould be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S1state energy(E(S1)),T1state ener-gy(E(T1)),andΔESTusing three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S1),E(T1),andΔESTfor 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S1state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T1state energy.TheΔESTderived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔESTof MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters. 展开更多
关键词 Organic light-emitting diode Multiple resonance thermally activated delayed fluorescence emitter Single-triplet energy gap Delta self-consistent field method Time-de-pendent density functional theory method
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First-principles prediction of shock Hugoniot curves of boron,aluminum,and silicon from stochastic density functional theory 认领 引用
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作者 Tao Chen Qianrui Liu +1 位作者 Chang Gao Mohan Chen 《Matter and Radiation at Extremes》 SCIE EI CAS CSCD 2025年第5期73-83,共11页
By adopting stochastic density functional theory(SDFT)and mixed stochastic-deterministic density functional theory(MDFT)methods,we perform first-principles calculations to predict the shock Hugoniot curves of boron(pr... By adopting stochastic density functional theory(SDFT)and mixed stochastic-deterministic density functional theory(MDFT)methods,we perform first-principles calculations to predict the shock Hugoniot curves of boron(pressure P=7.9×103-1.6×106 GPa and temperature T=25-2800 eV),silicon(P=2.6×103-7.9×105 GPa and T=21.5-1393 eV),and aluminum(P=5.2×103-9.0×105 GPa and T=25-1393 eV)over wide ranges of pressure and temperature.In particular,we systematically investigate the impact of different cutoff radii in norm-conserving pseudopotentials on the calculated properties at elevated temperatures,such as pressure,ionization energy,and equation of state.By comparing the SDFT and MDFT results with those of other first-principles methods,such as extended first-principles molecular dynamics and path integral Monte Carlo methods,we find that the SDFT and MDFT methods show satisfactory precision,which advances our understanding of first-principles methods when applied to studies of matter at extremely high pressures and temperatures. 展开更多
关键词 mixed stochastic deterministic density functional theory boron shock hugoniot curves stochastic density functional theory stochastic density functional theory sdft aluminum silicon first principles calculations
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Benchmarking nuclear energy density functionals with new mass data 认领 引用 被引量：1
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作者 Xiao-Ying Qu Kang-Min Chen +2 位作者 Cong Pan Yang-Yang Yu Kai-Yuan Zhang 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2025年第12期202-222,共21页
Nuclear masses play a crucial role in both nuclear physics and astrophysics,driving sustained efforts toward precise experi-mental determination and reliable theoretical predictions.In this study,we compiled the newly... Nuclear masses play a crucial role in both nuclear physics and astrophysics,driving sustained efforts toward precise experi-mental determination and reliable theoretical predictions.In this study,we compiled the newly measured masses for 296 nuclides from 40 references published between 2021 and 2024,subsequent to the release of the latest atomic mass evalu-ation.These data were used to benchmark the performance of several relativistic and nonrelativistic density functionals,including PC-PK1,TMA,SLy4,SV-min,UNEDF1,and the recently proposed PC-L3R.The results for PC-PK1 and PC-L3R were obtained using the state-of-the-art deformed relativistic Hartree-Bogoliubov theory in continuum(DRHBc),whereas the others were adopted from the existing literature.It was found that the DRHBc calculations with PC-PK1 and PC-L3R achieved an accuracy better than 1.5 MeV,outperforming the other functionals,which all exhibited root-mean-square devia-tions exceeding 2 MeV.The odd-even effects and isospin dependence in these theoretical descriptions were examined.The PC-PK1 and PC-L3R descriptions were qualitatively similar,exhibiting robust isospin dependence along the isotopic chains.Finally,a quantitative comparison between the PC-PK1 and PC-L3R results is presented,with the largest discrepancies analyzed in terms of the potential energy curves from the constrained DRHBc calculations. 展开更多
关键词 Nuclear mass Density functional theory Deformed relativistic Hartree-Bogoliubov theory in continuum PC-PK1 PC-L3R
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Comparative study of Fe(Ⅱ)/Fe(Ⅲ) ions reaction in electrochemical polarization process of 304 stainless steel in H2SO4 and bipyridine solutions employing experimental and density functional theory methods 认领 引用
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作者 Jiantao QI Yongqiang ZHU +5 位作者 Hao REN Dazhao YU Guixue BIAN Peijuan LI Tengjiao LI Sihang CHEN 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2025年第6期591-604,共14页
Localized corrosion of 304 stainless steel being the significant parts of Starship rocket seriously threatens the long-term service of such aerospace equipment.Scanning electron microscopy,in situ instruments combinin... Localized corrosion of 304 stainless steel being the significant parts of Starship rocket seriously threatens the long-term service of such aerospace equipment.Scanning electron microscopy,in situ instruments combining electrochemical workstation and Raman spectroscopy,and Density Dunctional Theory(DFT)calculations were employed.The surface morphologies,alloying elements,molecular fingerprint Raman evidence and theoretical mechanism for the localized corrosion of 304 stainless steel during the electrochemical polarization in the mixture solutions containing 0.5 mol/L H2SO4 and 2,2'-bipyridine(bipy)with concentrations of 0.001,0.010,0.100 mol/L were discussed.In comparison,the presence of bipy up to 0.100 mol/L in such mixture solutions displayed the neglectable effect on the Fe(Ⅱ)/Fe(Ⅲ)reaction in the polarization process.Raman vibrational frequency around 1492 cm-1was the evidence of pink color appearance due to the formation of[FeⅡ(bipy)3]2+.Raman and DFT indicated the yellow color emergence due to the presence ofμ-O-[FeⅢ(bipy)2(H2O)]24+due to the oxidation reaction of[FeⅡ(bipy)3]2+with H2O2 oxidant,and the dimerization of[FeⅢ(bipy)3]3+,Furthermore,a quantitative model between[FeⅡ(bipy)3]2+concentration and Raman intensity at 1492 cm-1 has been built up.Two linear functions were revealed when[FeⅡ(bipy)3]2+concentrations were at 0-0.002 mol/L and 0.002-0.004 mol/L and a concentration error of less than 5%was evidenced in comparison with that investigated by the inductively coupled plasma.The proposed passivation mechanism and quantitative concentration model of 304 stainless steel have certain significance for its corrosion protection andcorrosionevaluation. 展开更多
关键词 Corrosion Density functional theory Fe(Ⅱ)/Fe(Ⅲ) Raman Stainless steel
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Atif-V2.0:Extending Classical Density Functional Theory with Interfacial Statistical Associating Fluid Theory for Inhomogeneous Associating Fluids 认领 引用
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作者 Xiu-Jun Wang Shi-Chao Li +2 位作者 Jian Zhang Qiu-Hui Chang Jian Jiang 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2025年第11期2128-2137,I0014,共10页
Understanding the thermodynamic behavior of complex fluids in confined environments is critical for various industrial and natural processes including but not limited to polymer flooding enhanced oil recovery(EOR).In ... Understanding the thermodynamic behavior of complex fluids in confined environments is critical for various industrial and natural processes including but not limited to polymer flooding enhanced oil recovery(EOR).In this work,we develop Atif-V2.0,an extended classical density functional theory(cDFT)framework that integrates the interfacial statistical associating fluid theory(iSAFT)to model multicomponent associating fluids composed of water-soluble polymers,alkanes,and water.Building on the original theoretical framework of Atif for modeling nanoconfined inhomogeneous fluids,Atif-V2.0 embeds explicit solvent and captures additional physical interactions-hydrogen bonding,which are critical in associating fluid systems.The other key feature of Atif-V2.0 is its ability to account for polymer topology.We demonstrate its capability by predicting the equilibrium structure and thermodynamic behavior of branched hydrolyzed polyacrylamide solutions near hard walls with various branching topologies,which provides a robust theoretical tool for the rational design of EOR polymers. 展开更多
关键词 Classical density functional theory Interfacial statistical associating fluid theory Hydrogen bonding Associating fluid
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Molecular Designs of Sulfur-containing High Refractive Index and Abbe Number Polymers Using Density Functional Theory 认领 引用
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作者 Lu-Kun Feng Ai-Wei Zhang +3 位作者 Guo-Hua Huang Cai-Zhen Zhu Ming-Liang Wang Jian Xu 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2025年第7期1253-1268,共16页
This study explores the molecular design of sulfur-containing polymers with high refractive indices(RI)and optimized Abbe numbers for advanced optical applications.The high molar refraction and low dispersion of sulfu... This study explores the molecular design of sulfur-containing polymers with high refractive indices(RI)and optimized Abbe numbers for advanced optical applications.The high molar refraction and low dispersion of sulfur make it an ideal component for enhancing the optical properties of polymers.Density functional theory(DFT)calculations were employed to predict the RI and Abbe numbers for a range of sulfurbased polymers.To improve the accuracy of the theoretical predictions,a correction function was developed by comparing the calculated values with experimental data.The key polymer families investigated included sulfur-containing polycarbonates,heterocyclic optical resins,and cycloolefins,all modified to balance RI enhancement with dispersion control.The results demonstrate that increasing the sulfur content and introducing specific heterocycles and bridged rings can effectively increase the RI while maintaining desirable Abbe numbers.Polymers incorporating 1,4-dithiane and sulfur-bridged rings exhibit excellent optical clarity and minimal visible light absorption,making them suitable for lens and coating applications.The study also calculated the UV-visible spectra for the most promising polymers,confirming their high transparency.This work establishes a predictive framework for developing high-performance optical polymers and offers a systematic approach for balancing the refractive index and dispersion,thereby providing valuable insights for the design of next-generation optical materials. 展开更多
关键词 High refractive indices High Abbe numbers Density functional theory Sulfur-containing optical polymer
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Formation mechanism of cluster-arranged layers in Mg-Y-Zn alloy:A density functional theory study 认领 引用
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作者 Ryosuke Matsumoto Naoki Uemura 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2025年第8期3702-3712,共11页
A sparsely introduced basal intrinsic 2-type stacking fault(I2-SF)with a dense segregation of clusters(cluster-arranged layer;CAL)inα-Mg exerts a sufficient strengthening effect with a reduced content of additive ... A sparsely introduced basal intrinsic 2-type stacking fault(I2-SF)with a dense segregation of clusters(cluster-arranged layer;CAL)inα-Mg exerts a sufficient strengthening effect with a reduced content of additive elements.Moreover,the dynamic nucleation and growth of CALs during deformation largely improves the creep resistance.This paper analyzes the cosegregation behaviors of yttrium(Y)and zinc(Zn)atoms at an I2-SF in bulk and at basal edge dislocations using density functional theory calculations.We also study the modification of the generalized stacking-fault energy(GSFE)curves associated with the cosegregation.The segregation energies of Y and Zn atoms in the I2-SF are relatively small during the initial segregation of a cluster,but increases stepwise as the cluster grows.After introducing Y and Zn atoms in the I2-SF in an energetically stable order,we obtain an L12-type cluster resembling that reported in the literature.Small structural changes driven by vacancy diffusion produce an exact L12-type cluster.Meanwhile,the core of the Shockley partial dislocation generates sufficient segregation energy for cluster nucleation.Migration of the Shockley partial dislocation and expansion of the I2-SF part are observed at a specific cluster size.The migration is triggered by a large modification of the GSFE curve and destabilization of the hexagonal close-packed stacking(hcp)by the segregated atoms.At this point,the cluster has reached sufficient size and continues to follow the growth in the I2-SF part.According to our findings,the CAL at elevated temperature is formed through repeated synchronized behavior of cluster nucleation at the Shockley partial dislocation,dislocation migration triggered by the destabilized hcp stacking,and following of cluster growth in the I2-SF part of the dislocation. 展开更多
关键词 Generalized stacking-fault energy Basal dislocation Segregation Density functional theory Long-period stacking-ordered phase Cluster-arranged layer
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Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study 认领 引用 被引量：3
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作者 Xu Huang Kai-Yin Wu +2 位作者 Chao Su Lei Yang Bei-Bei Xiao 《Chinese Chemical Letters》 SCIE CAS CSCD 2025年第4期552-557,共6页
Metal-organic framework(MOF) has been widely applied in photocatalysis, which is significant for addressing energy crises and environmental issues. Based on density functional theory calculations,the performances of C... Metal-organic framework(MOF) has been widely applied in photocatalysis, which is significant for addressing energy crises and environmental issues. Based on density functional theory calculations,the performances of Cu-BTC, a copper-based MOF, and its derivatives Cu TM-BTC via the substitution of transition metal(TM) elements at the Cu site for photocatalytic overall water splitting(POWS) have been studied. POWS of Cu-BTC suffers from the sluggish hydrogen evolution reaction due to the large overpotential of 2.02 V and limited solar utilization due to a wide HOMO-LUMO gap of 4.11 e V. Via TM substitution, the HOMO-LUMO gap narrows but still satisfies the redox potentials when taken 3d-TM of Cr, Fe, Co or Ni, 4d-TM of Rh or Pd, or 5d-TM of Re or Pt into consideration, benefiting for the light absorption. Furthermore, Cr and Re could serve as active sites for hydrogen evolution with remarkably lowered overpotentials of 0.79 V and 0.28 V, respectively;similarly, oxygen evolution activities could be enhanced by Fe, Co and Rh because of their reduced overpotentials which are less than 0.5 V. Therefore,our findings pave guidance for designing Cu-BTC derivatives in overall water splitting. 展开更多
关键词 Metal-organic framework Density functional theory Cu-BTC Photocatalysis Overall water splitting
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Rapid Discovery of Gas Response in Materials Via Density Functional Theory and Machine Learning 认领 引用 被引量：1
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作者 Shasha Gao Yongchao Cheng +1 位作者 Lu Chen Sheng Huang 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2025年第1期164-172,共9页
In this study,a framework for predicting the gas-sensitive properties of gas-sensitive materials by combining machine learning and density functional theory(DFT)has been proposed.The framework rapidly predicts the gas... In this study,a framework for predicting the gas-sensitive properties of gas-sensitive materials by combining machine learning and density functional theory(DFT)has been proposed.The framework rapidly predicts the gas response of materials by establishing relationships between multisource physical parameters and gas-sensitive properties.In order to prove its effectiveness,the perovskite Cs3Cu2I5 has been selected as the representative material.The physical parameters before and after the adsorption of various gases have been calculated using DFT,and then a machine learning model has been trained based on these parameters.Previous studies have shown that a single physical parameter alone is not enough to accurately predict the gas sensitivity of materials.Therefore,a variety of physical parameters have been selected for machine learning,and the final machine learning model achieved 92%accuracy in predicting gas sensitivity.It is important to note that although there have been no previous reports on the response of Cs3Cu2I5 to hydrogen sulfide,the resulting model predicts the gas response of H2S;it is subsequently confirmed experimentally.This method not only enhances the understanding of the gas sensing mechanism,but also has a universal nature,making it suitable for the development of various new gas-sensitive materials. 展开更多
关键词 density functional theory gas-sensitive materials machine learning
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Machine Learning Density Functional Compatible with Dispersion Correction for Non-Covalent Interactions 认领 引用
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作者 Yapeng Zhang Zipeng An +4 位作者 JingChun Wang Yao Wang Rui-Xue Xu GuanHua Chen Xiao Zheng 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2025年第2期140-148,I0039,共9页
Machine learning(ML)has demon-strated significant potential in en-hancing the predictive capabilities of density functional theory methods.In this study,we develop an ML model for correcting B3LYP-D,a density function... Machine learning(ML)has demon-strated significant potential in en-hancing the predictive capabilities of density functional theory methods.In this study,we develop an ML model for correcting B3LYP-D,a density functional approximation that incorporates dispersion correc-tions for non-covalent interactions.This model utilizes semilocal elec-tron density descriptors,and is trained with accurate reference data for both relative and ab-solute energies.Extensive benchmark tests reveal that the ML correction substantially en-hances the generalization ability of the B3LYP-D functional,improving the predictions of at-omization and dissociation energies for complex molecular systems.It retains the accuracy of B3LYP-D in predicting reaction barrier heights and non-covalent interactions while enabling efficient,fully self-consistent field calculations.This work signifies a promising advancement in the development of ML-corrected functionals that surpass the performance of traditional B3LYP-D. 展开更多
关键词 Density functional theory Exchange-correlation functional Machine learning
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