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adf:reaxffhighlight
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ReaxFF模块专区[目录]
SF6气体热解力场的建立(J. Phys. D: Appl. Phys. 2020)
铂使用巨正则系综反应力场模拟铂电催化剂的氧化与失活(Small 2019, Angew. 2017)
分子染料高截留超薄杂化膜的设计(RSC Adv. 2019)
ReaxFF分子动力学模拟药物释放过程(Phys. Chem. Chem. Phys. 2019)
水环境下硅酸钠玻璃的表面反应性和浸出:Reaxff分子动力学研究(J. Phys. Chem. C 2019)
铂电催化剂的氧化与失活的反应力场巨正则系综模拟(Small 2019)
LiCl、NaCl、KCl水溶液体系的ReaxFF模拟(Comp Mater Sci 2019)
高岭石的热致结构、化学转变的反应分子动力学模拟和X射线散射测量(Chem. Mater. 2019)
化学气相沉积形成氮化硼晶核(J. Phys. Chem. C,2018)
纳米纤维素−氧化石墨烯的生物杂化:先进显微镜技术与ReaxFF模拟揭示自组装和铜离子吸附(ACS Nano, 2018)
在近环境压力下Pt(111)稳定表面氧化物的生长(Angew. Chem. Int. Ed., 2017)
反应力场研究石墨电极的钠离子的注入(Phys. Chem. Chem. Phys., 2016)
多环芳烃在超临界水氛围气化生成氢气(2016)
二氧化钛表面的半胱氨酸液滴的ReaxFF模拟(2015)
TiO2纳米晶体定向的聚集(Nano Lett.,2014)
ReaxFF模拟焦煤的燃烧(Combustion and Flame, 2012)
其他
2021:
FirePhysChem:
5-硝基-2,4-二氢-3H-1,2,4-三唑-3-酮(NTO)在线光离子化质谱分析及理论模拟研究
Combustion and Flame
:
采用理论模拟、在线光电离质谱和热重-DSC-红外-质谱揭示N-脒基脲二硝酰胺盐的热解机理(Combustion and Flame 2021)
2020:
Journal of Molecular Liquids:
超临界水中吲哚气化制氢过程中氮迁移的分子动力学研究
chemrxiv.org:
200°C下纳米蒙脱石与水和甲酸相互作用产生的界面反应性和形态:反应分子动力学模拟,红外光谱学和X射线散射测量
Eclética Química Journal:
Relaxation parameters of water molecules coordinated with Gd(III) complexes and hybrid materials based on δ-FeOOH (100) nanoparticles: A theoretical study of hyperfine inter-actions for CAs in MRI
Top. Catal.:
铂纳米粒子的构效关系探讨
J. Chem. Phys:
超临界温度下电解质-水体系的ReaxFF分子动力学模拟
Journal of Non-Crystalline Solids:
酸浸表面处理对钠钙硅酸盐玻璃压痕开裂的影响
J. Chem. Phys.:
新力场:锂离子电池中锂-电解液的溶剂化与反应
J. Phys. Chem. C:
溶剂和添加剂还原分解形成锂离子电池固态电解质界面
Energy:
A Molecular Dynamics Study of the Generation of Ethanol for Insulating Paper Pyrolysis
Green Energy & Environment:
Understanding the Molecular Structure of HSW Coal at Atomic Level: A Comprehensive Characterization from Combined Experimental and Computational Study
2019:
J. Phys. Chem. C:
水环境硅酸钠玻璃表面反应和浸出
Materials:
Thermal Decomposition Properties of Epoxy Resin in SF$_6$/N$_2$ Mixture
J. Eng.:
Application of molecular simulation in transformer oil–paper insulation
Small
:
Simulations of the Oxidation and Degradation of Platinum Electrocatalysts
Computational Materials Science:
ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature
International Journal of Hydrogen Energy:
Supercritical water gasification of naphthalene over iron oxide catalyst: A ReaxFF molecular dynamics study
Phys. Chem. Chem. Phys.:
Experimental and theoretical elucidation of catalytic pathways in TiO2-initiated prebiotic polymerization
IEEE Transactions on Plasma Science:
Movement Behavior and Partial Discharge of the Single Metallic Particle in GIS at Operated Voltage
RSC Advances:
Design of ultrathin hybrid membranes with improved retention efficiency of molecular dyes
Ind. Eng. Chem. Res:
Synergistic Mechanism of Ni Catalyst and Supercritical Water during Refractory Organic Wastewater Treatment
Journal of Materials Chemistry A :
Hydroxide transport and chemical degradation in anion exchange membranes: a combined reactive and non-reactive molecular simulation study
Composites Part B: Engineering:
Influence of layered nanofillers on the mechanical properties and thermal degradation of polyacrylicester polymer: Theoretical and experimental investigations
International Journal of Hydrogen Energy:
Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations
Wind Energy:
Electrical and thermal performance of different core materials applied in wind turbine blades under lightning strikes
Phys. Chem. Chem. Phys.:
Evaluation of the effect of nickel clusters on the formation of incipient soot particles from polycyclic aromatic hydrocarbons via ReaxFF molecular dynamics simulations
Fuel:
ReaxFF MD simulations of petroleum coke CO2 gasification examining the S/N removal mechanisms and CO/CO2 reactivity
J. Phys. Chem. C:
Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study
Energy & Fuels:
Reductive Gaseous (H2/NH3) Desulfurization and Gasification of High-Sulfur Petroleum Coke via Reactive Force Field Molecular Dynamics Simulations
Molecular Simulation:
Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics
Materials Science and Engineering:
Reactive Molecular Dynamics Simulation of Transformer Oil Pyrolysis Based on ReaxFF Reactive Force Field
J. Chem. Theory Comput:
Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions
Vietnam Journal of Chemistry:
Molecular dynamics simulation of the interaction between human CD38 and some quinoline derivative inhibitors using reactive force field
RSC Adv.:
Reactive molecular dynamics study of the decomposition mechanism of the environmentally friendly insulating medium C3F7CN
Journal of the Chinese Chemical Society:
Cracking of n‐octadecane: A molecular dynamics simulation
Carbon
:
Analyses of oxidation process for isotropic pitch-based carbon fibers using model compounds
Journal of Thermal Analysis and Calorimetry:
Theoretical study on the structure transition under the thermal decomposition of MgCl2·H2O
Chemical Engineering Journal:
Insight into the decomposition mechanism of C6F12O-CO2 gas mixture
Chemical Engineering Journal:
N-doped activated carbon from used dyeing wastewater adsorbent as a metal-free catalyst for acetylene hydrochlorination
The Journal of Engineering:
Application of molecular simulation in transformer oil–paper insulation
2018:
Energy & Fuels:
A ReaxFF-Based Molecular Dynamics Simulation of the Pyrolysis Mechanism for Polycarbonate
Molecular Simulation:
Blending effect between n-decane and toluene in oxidation: a ReaxFF study
INTERNATIONAL JOURNAL OF ENERGY RESEARCH:
Study of pyrolysis of brown coal and gasification of coal‐water slurry using the ReaxFF reactive force field
Phys. Chem. Chem. Phys.:
Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2−x(PO4)3 (LATP)
Combustion and Flame
:
ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion
Polymer
:
Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments
Chemical Engineering Journal:
Decomposition mechanism of the C5-PFK/CO2 gas mixture as an alternative gas for SF6
Journal of Fluorine Chemistry:
Decomposition characteristics of C5F10O/air mixture as substitutes for SF6 to reduce global warming
Polymer
:
Reactive molecular dynamics simulation for analysis of thermal decomposition of oligomeric polyacrylicester model nanocomposite and its experimental verification
Journal of Energy Storage:
Epsomite dehydration: A molecular dynamics study
2017:
Computational Materials Science:
Multiscale electro-mechanical modeling of carbon nanotube composites
J. Phys. Chem. C:
ReaxFF Molecular Dynamic Simulations of ZnO Nanocluster and Films in H2 Atmosphere
European Journal of Mechanics - B/Fluids:
Diffusive transport of water in magnesium chloride dihydrate under various external conditions for long term heat storage: A ReaxFF-MD study
Physical Review Materials:
Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers
Journal of Molecular Spectroscopy:
Thermal self polymerization investigated by microwave molecular spectroscopy – Rotational characterization of the methyl methacrylate dimer
Carbon
:
Carbon materials with controlled edge structures
2016:
Theoretical Chemistry Accounts:
The role of the oxide shell on the stability and energy storage properties of MWCNT@TiO _2 nanohybrid materials used in Li-ion batteries
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY:
Neural network and ReaxFF comparison for Au properties
International Journal of Hydrogen Energy:
Molecular dynamic investigation on hydrogen production by polycyclic aromatic hydrocarbon gasification in supercritical water
International Journal of Hydrogen Energy:
Molecular dynamic investigation on hydrogen production by furfural gasification in supercritical water
Fuel Processing Technology:
Reactive force field simulation studies on the combustion behavior of n-octanol
RSC Advances:
Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation
J. Phys. Chem. Lett.:
Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics
International Journal of Hydrogen Energy:
Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation
Polymer Degradation and Stability:
Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation
Advanced Studies in Theoretical Physics:
Study of Thermal Instability of HMX Crystalline Polymorphs with and without Molecular Vacancies Using Reactive Force Field Molecular Dynamics
The Journal of Physical Chemistry C:
Theoretical Investigation of Adsorption, Dynamics, Self-Aggregation, and Spectroscopic Properties of the D102 Indoline Dye on an Anatase (101) Substrate
Small
:
Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution
2015:
Polymer Degradation and Stability:
A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of polyimide
Theoretical Chemistry Accounts:
The effects of internal molecular dynamics on the evaporation/condensation of n-dodecane
Energy & Fuels:
Initial Pyrolysis Mechanism of Oil Shale Kerogen with Reactive Molecular Dynamics Simulation
J. Phys. Chem. C:
Dropping a Droplet of Cysteine Molecules on a Rutile (110) Interface: Reactive versus Nonreactive Classical Molecular Dynamics Simulations
Polymer Degradation and Stability:
Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation
Langmuir
:
Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces
2014:
Fuel:
Preliminary understanding of initial reaction process for subbituminous coal pyrolysis with molecular dynamics simulation
Journal of Analytical and Applied Pyrolysis:
Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field
PROPELLANTS EXPLOSIVES PYROTECHNICS:
Calculation of Decomposition Products from Components of Gunpowder by using ReaxFF Reactive Force Field Molecular Dynamics and Thermodynamic Calculations of Equilibrium Composition
nano letter
:
Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics
J. Phys. Chem. C:
A Computational Study of the Adsorption and Reactive Dynamics of Diglycine on Cu(110)
2013:
J. Phys. Chem. C:
ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces
Combustion and Flame
:
Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations
Phys. Chem. Chem. Phys.:
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field
Langmuir
:
Theoretical Simulations of Structure and X-ray Photoelectron Spectra of Glycine and Diglycine Adsorbed on Cu(110)
2012:
Combustion and Flame
:
Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
J. Phys. Chem. C:
RETURN TO ISSUEPREVARTICLENEXT Journey toward the Surface: How Glycine Adsorbs on Titania in Water Solution
The Journal of Physical Chemistry A:
Simulating a Molecular Machine in Action
adf/reaxffhighlight.1621995637.txt.gz
· 最后更改: 2021/05/26 10:20 由
liu.jun
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