Keywords: میدان نیروی واکنش پذیر; Ethanol oxidation; Water; Molecular dynamics simulation; Reactive force field;
مقالات ISI میدان نیروی واکنش پذیر (ترجمه نشده)
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Keywords: میدان نیروی واکنش پذیر; Reactive force field; Lithiation; Silicon nanopillars; Stress generation;
Keywords: میدان نیروی واکنش پذیر; Iron; Corrosion; Oxidation; Reactive force field; Molecular dynamics;
Keywords: میدان نیروی واکنش پذیر; Graphene oxide; Mechanical properties; Reactive force field; Molecular dynamics; Ductility;
Keywords: میدان نیروی واکنش پذیر; quartz; hydrogen; molecular dynamics; reactive force field; native water hypothesis; mantle dynamics;
Keywords: میدان نیروی واکنش پذیر; Alkali-activated slag; C-A-S-H; Reactive force field; Molecular dynamics;
Keywords: میدان نیروی واکنش پذیر; Zhundong coal; Pyrolysis; Reactive force field; Secondary reactions;
Keywords: میدان نیروی واکنش پذیر; Reactive force field; Surface-initiated polymerization; Chain distribution; Dispersity; Polymer brush;
Keywords: میدان نیروی واکنش پذیر; n-Octanol; Oxidation; Reactive force field; Molecular dynamics; Formaldehyde; Ethylene
Keywords: میدان نیروی واکنش پذیر; Molecular dynamics; Reactive force field; Polydispersity;
Keywords: میدان نیروی واکنش پذیر; Calcium silicate hydrate; Reactive force field; Q species distribution; Hydrolytic reaction; Uniaxial tension test
Keywords: میدان نیروی واکنش پذیر; Interfacial electrochemistry; Proton discharge; Reactive force field; Trajectory calculations;
Keywords: میدان نیروی واکنش پذیر; CPU; central processing unit; CUDA; compute unified device architecture; DEM; discrete element method; DPPC; dipalmitoyl-phosphatidylcholine; EMMS; energy minimization multi-scale; GPU; graphics processing unit; LAMMPS; large-scale atomic/molecular massiv
Keywords: میدان نیروی واکنش پذیر; Reactive force field; Hydrolytic reaction; Depolymerization;
Keywords: میدان نیروی واکنش پذیر; Molecular dynamics; Carbon deposition; Channeling effect; Amorphous; Reactive force field;
ReaxFF simulations of petroleum coke sulfur removal mechanisms during pyrolysis and combustion
Keywords: میدان نیروی واکنش پذیر; Petcoke; Reactive force field; Sulfur removal; COS; Thiophene; atomistic simulation;
Cyclic adsorption of water vapour on CuBTC MOF: Sustaining the hydrothermal stability under non-equilibrium conditions
Keywords: میدان نیروی واکنش پذیر; BET; Brunauer-Emmett-Teller theory; CMC; Canonical Monte Carlo simulation; DFT; density functional theory; DSC; differential scanning calorimeter analysis; DMF; dimethylformamide; FTIR; Fourier transform infrared spectroscopy; GCMC; Grand Canonical Mo
Interaction of NaOH solutions with silica surfaces
Keywords: میدان نیروی واکنش پذیر; DFT; density functional theory; MD; molecular dynamics; ReaxFF; reactive force field; NBO; non-bridging oxygen; PDF; pair distribution functions; BAD; bond angle distributions; QEQ; charge equilibration method; NPT; isothermal-isobaric ensemble; SHG; seco
Thermodynamic properties of hydrogen dissociation reaction from the small system method and reactive force field ReaxFF
Keywords: میدان نیروی واکنش پذیر; Thermodynamics; Small System Method; Hydrogen dissociation; Reactive force field; Molecular dynamics;
Molecular dynamics simulations and photoluminescence measurements of annealed ZnO surfaces
Keywords: میدان نیروی واکنش پذیر; Molecular Dynamics; Reactive Force Field; Annealing; ZnO surface;
Molecular dynamic simulation of thermite reaction of Al nanosphere/Fe2O3 nanotube
Keywords: میدان نیروی واکنش پذیر; Molecular dynamics; Reactive force field; Thermite reaction; Canonical ensemble
Atomistic modeling framework for a cyclobutane-based mechanophore-embedded nanocomposite for damage precursor detection
Keywords: میدان نیروی واکنش پذیر; Molecular dynamics; Cyclobutane-based mechanophore; Reactive force field; Epoxy-based thermoset; Local work analysis;
Development of a ReaxFF reactive force field for Si/Ge/H systems and application to atomic hydrogen bombardment of Si, Ge, and SiGe (100) surfaces
Keywords: میدان نیروی واکنش پذیر; Reactive force field; Germanium; Silicon; H-plasma; Semiconductor; Etching;
Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF)
Keywords: میدان نیروی واکنش پذیر; Molecular dynamics simulations; Reactive Force Field; Nanoporous silica; Organosilicate glass; Mechanical properties
Early and transient stages of Cu oxidation: Atomistic insights from theoretical simulations and in situ experiments
Keywords: میدان نیروی واکنش پذیر; Heteroepitaxial film growth; In situ electron microscopy (EM); Reactive force field; Step edge defect; Ehrlich-Schwöbel (ES) barrier; Multiscale simulation;
Influence of alkane chain length on adsorption on an α-alumina surface by MD simulations
Keywords: میدان نیروی واکنش پذیر; MD simulations; Alumina; Alkane chain; Adsorption; Reactive force field
The mechanisms for desensitization effect of synthetic polymers on BCHMX: Physical models and decomposition pathways
Keywords: میدان نیروی واکنش پذیر; Nitramine based PBXs; Reactive force field; Molecular dynamics; Hotspots; Impact sensitivity;
Twinning anisotropy of tantalum during nanoindentation
Keywords: میدان نیروی واکنش پذیر; BCC; body centred cubic; CAT; crystal analysis tool; COMB; charge optimised many body potentials; DFT; density-functional theory; DXA; dislocation extraction algorithm; EAM; embedded-atom-method; FCC; face centred cubic; GB; grain boundary; MD; molecular
Continuous carbon deposition on a silicon (1 0 0) surface, a MD simulation study
Keywords: میدان نیروی واکنش پذیر; Molecular dynamics; Carbon deposition; SiC; Interface formation; Amorphous; Reactive force field
Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model
Keywords: میدان نیروی واکنش پذیر; Spontaneous combustion; ReaxFF; Reactive force field; Lignite; Molecular dynamics;
Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF
Keywords: میدان نیروی واکنش پذیر; Coal; Combustion; Pyrolysis; Reactive force field
Low-energy oxygen bombardment of silicon by MD simulations making use of a reactive force field
Keywords: میدان نیروی واکنش پذیر; MD simulations; Silicon; Reactive force field; Oxygen bombardment;
Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
Keywords: میدان نیروی واکنش پذیر; ReaxFF; Reactive force field; Molecular dynamics;
Atomistic study of the effect of crack tip ledges on the nucleation of dislocations in silicon single crystals at elevated temperature
Keywords: میدان نیروی واکنش پذیر; Silicon; Fracture; Dislocations; Crack ledges; Heterogeneities; Ductile fracture; Brittle fracture; Brittle–ductile-transition; Reactive force field
ReaxFF Grand Canonical Monte Carlo simulation of adsorption and dissociation of oxygen on platinum (111)
Keywords: میدان نیروی واکنش پذیر; Grand Canonical Monte Carlo; Reactive force field; Heterogeneous catalysis;
The utility of coal molecular models
Keywords: میدان نیروی واکنش پذیر; Coal representations; Molecular modeling; Char modeling; Reactive force field; Coal structure
Theoretical simulations of proton conductivity: Basic principles for improving the proton conductor
Keywords: میدان نیروی واکنش پذیر; Reactive force field; Proton conductivity; Molecular dynamics; Nafion membrane; Dissociation; Soliton
Aggregation of carbon in an atmosphere of molecular hydrogen investigated by ReaxFF-molecular dynamics simulations
Keywords: میدان نیروی واکنش پذیر; Molecular dynamics; Reactive force field; Carbon; Hydrogen; Hydrocarbons; Aggregation;
A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
Keywords: میدان نیروی واکنش پذیر; 02.70.-c; 02.70.Ns; 82.20.DbMolecular dynamics; Reactive force field; Parallel computing
A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
Keywords: میدان نیروی واکنش پذیر; 02.70.−c; 02.70.Ns; 71.15.−mMolecular dynamics; Reactive force field; Quantum mechanics; Density functional theory; Parallel computing