Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Derivative-free optimization; Polymer; Sequence;
مقالات ISI جنبشی مونت کارلو (ترجمه نشده)
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Keywords: جنبشی مونت کارلو; Hydrogen diffusion; Tungsten; Kinetic Monte Carlo; Diffusion coefficient; Nuclear fusion;
A continuous model including elastodiffusion for sink strength calculation of interfaces
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Diffusion; Irradiation; Grain boundary; Sink strength; Elasticity;
A theory of growing crystalline nanorods - Mode I
Keywords: جنبشی مونت کارلو; Step flow; Terrace length; Nanorod growth; Physical vapor deposition; Kinetic Monte Carlo;
Theoretical design of Li-doped ILCOF-1 for high H2 uptake at moderate temperature
Keywords: جنبشی مونت کارلو; Covalent organic framework; Density functional theory; Kinetic Monte Carlo; Hydrogen storage;
The theoretical study of the bimetallic Ni/Pd, Ni/Pt and Pt/Pd catalysts for hydrogen spillover on penta-graphene
Keywords: جنبشی مونت کارلو; Bimetallic catalyst; Penta-graphene; Hydrogen adsorption; Kinetic Monte Carlo;
Pt4, Pd4, Ni4, and Ti4 catalyzed hydrogen spillover on penta-graphene for hydrogen storage: The first-principles and kinetic Monte Carlo study
Keywords: جنبشی مونت کارلو; Hydrogen spillover; Penta-graphene; Hydrogen storage; Kinetic monte carlo;
A computational thermodynamic and kinetic study of chlorine binding to the Zr(0001) surface
Keywords: جنبشی مونت کارلو; Corrosion; Adsorption; Chlorine; Zirconium; Density functional theory; Kinetic Monte Carlo; Diffusivity;
Mesoscale simulations of radiation damage effects in Materials: A SEAKMC perspective
Keywords: جنبشی مونت کارلو; Mesoscale modeling; Kinetic Monte Carlo; Defect interaction; Dislocation; Dislocation loops;
Oxygen reduction reaction on Pt(1â¯1â¯1), Pt(2â¯2â¯1), and Ni/Au1Pt3(2â¯2â¯1) surfaces: Probing scaling relationships of reaction energetics and interfacial composition
Keywords: جنبشی مونت کارلو; Electrocatalysis; kinetic Monte Carlo; Bimetallic; Solvation; Polarization; Simulation;
The kinetic origin of the Daumas-Hérold model for the Li-ion/graphite intercalation system
Keywords: جنبشی مونت کارلو; Lithium ion battery; Kinetic Monte Carlo; Daumas-Hérold model; Intercalation; Graphite;
Advanced atomistic models for radiation damage in Fe-based alloys: Contributions and future perspectives from artificial neural networks
Keywords: جنبشی مونت کارلو; Artificial neural networks; Kinetic Monte Carlo; Irradiation damage; Multiscale modelling;
Critical island size for Ag thin film growth on ZnO (0 0 0 1¯)
Keywords: جنبشی مونت کارلو; Silver; Zinc oxide; Critical island size; Kinetic Monte Carlo; Thin film growth;
Kinetic Monte Carlo simulation of phase-precipitation versus instability behavior in short period FeCr superlattices
Keywords: جنبشی مونت کارلو; FeCr alloys; Superlattices; Kinetic Monte Carlo; Spinodal;
Model for proton conductivity in phase III of (NH4)3H(SeO4)2 along the c-axis
Keywords: جنبشی مونت کارلو; Anhydrous proton conductor; High pressure; Kinetic Monte Carlo;
Parallel kinetic Monte Carlo simulation of Al3Sc precipitation
Keywords: جنبشی مونت کارلو; Al3Sc precipitation; vacancy diffusion; kinetic Monte Carlo; spkMC; MPI;
Kinetic Monte Carlo study of vinyl acetate synthesis from ethylene acetoxylation on Pd(100) and Pd/Au(100)
Keywords: جنبشی مونت کارلو; Vinyl acetate; Ethylene acetoxylation; Kinetic Monte Carlo; Pd(100); Pd/Au(100); Reaction mechanism;
Precipitation kinetics in binary Fe-Cu and ternary Fe-Cu-Ni alloys via kMC method
Keywords: جنبشی مونت کارلو; Cu rich precipitates; Precipitation kinetics; Kinetic Monte Carlo; Cluster mobility; Cluster growth mechanism;
Diffusion of yttrium in bcc-iron studied by kinetic Monte Carlo simulations
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Oxide dispersion strengthened; Diffusion;
Prediction of La0.6Sr0.4Co0.2Fe0.8O3 cathode microstructures during sintering: Kinetic Monte Carlo (KMC) simulations calibrated by artificial neural networks
Keywords: جنبشی مونت کارلو; Solid oxide fuel cells; LSCF; Sintering; FIB-SEM; Kinetic Monte Carlo; Artificial neural networks; Parameter calibration;
On the consistency of NVT, NPT, μVT and Gibbs ensembles in the framework of kinetic Monte Carlo - Fluid phase equilibria and adsorption of pure component systems
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Fluid phase equilibria; Adsorption; Simulation; Chemical potential;
Effect of powder morphology on the microstructural characteristics of La0.6Sr0.4Co0.2Fe0.8O3 cathode: A Kinetic Monte Carlo investigation
Keywords: جنبشی مونت کارلو; Solid oxide fuel cells; Powder morphology; Electrode microstructure; Sintering; Kinetic Monte Carlo;
SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Stiffness; Steady state; Non-equilibrium;
Origin of the first-phase selection during thin film reactive diffusion: Experimental and theoretical insights into the Pd-Ge system
Keywords: جنبشی مونت کارلو; Thin film; Reaction; Germanide; Kinetic Monte Carlo; Self-diffusion;
Kinetic Monte Carlo simulation of 2,4,6-thrichloro phenol ozonation in the presence of ZnO nanocatalyst
Keywords: جنبشی مونت کارلو; Nanocatalyst; Ozonation; Zinc oxide; Kinetic Monte Carlo; Simulation; Mechanism; 2,4,6-Thrichloro phenol
Growth of nitrogen-doped graphene on copper: Multiscale simulations
Keywords: جنبشی مونت کارلو; Graphene; Ab initio; Nitrogen-doped; Kinetic Monte Carlo;
Compliance current dominates evolution of NiSi2 defect size in Ni/dielectric/Si RRAM devices
Keywords: جنبشی مونت کارلو; RRAM; Kinetic Monte Carlo; Compliance current; Defect evolution; STM-TEM
Comparing the catalytic activity of the water gas shift reaction on Cu(3Â 2Â 1) and Cu(1Â 1Â 1) surfaces: Step sites do not always enhance the overall reactivity
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Water gas shift reaction; Copper (3Â 2Â 1) surface; Density functional theory; Associative COOH mechanism; Surface redox mechanism; Rate-determining step; Catalytic activity;
A GPU-based parallel Object kinetic Monte Carlo algorithm for the evolution of defects in irradiated materials
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; GPU; Defect evolution; Parallel computing
Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(1 1 1) from density functional theory based calculations
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Water gas shift reaction; Density functional theory; Mechanisms; Redox; Associative; Carboxyl; Copper(1 1 1) surface; Microkinetic model; Simulations
Application of Monte Carlo techniques to LCO gas oil hydrotreating: Molecular reconstruction and kinetic modelling
Keywords: جنبشی مونت کارلو; Composition modelling; Molecular reconstruction; Kinetic modelling; Kinetic Monte Carlo; Stochastic simulation algorithm; LCO gas oil hydrotreating
Diffusion properties of Fe-C systems studied by using kinetic activation-relaxation technique
Keywords: جنبشی مونت کارلو; Defects; Diffusion; Activated dynamics; Kinetic Monte Carlo; Fe-C; Corrosion; Steel;
Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model
Keywords: جنبشی مونت کارلو; Heterogeneous catalysis; Master equation; Kinetic Monte Carlo; Tensor decompositions; Tensor train format; Alternating linear scheme;
Analysis of an Energy Localization Approximation applied to three-dimensional Kinetic Monte Carlo simulations of heteroepitaxial growth
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Energy localization; Heteroepitaxy; Elasticity; Misfit;
A competitive lattice model Monte Carlo method for simulation competitive growth of different polytypes in close-packed crystals: 4H and 6H silicon carbide
Keywords: جنبشی مونت کارلو; 4H/6H-SiC; Polytypes; Kinetic Monte Carlo; Competitive lattice model; Evolution;
Uranium vacancy mobility at the Σ5 symmetric tilt and Σ5 twist grain boundaries in UO2
Keywords: جنبشی مونت کارلو; Urania; Grain boundaries; Cation migration; Kinetic Monte Carlo;
The hydrogen ab/desorption kinetic properties of doped magnesium hydride MgH2 systems by first principles calculations and kinetic Monte Carlo simulations
Keywords: جنبشی مونت کارلو; Hydrogen storage; Magnesium hydride; Kinetic Monte Carlo; Ab-initio calculations; Diffusion mechanisms; Activation energies;
Simulating radiation damage accumulation in α-Fe: A spatially resolved stochastic cluster dynamics approach
Keywords: جنبشی مونت کارلو; Iron irradiation; Defect accumulation; Cluster dynamics; Kinetic Monte Carlo; Displacement cascade;
Nanocatalysis: size- and shape-dependent chemisorption and catalytic reactivity
Keywords: جنبشی مونت کارلو; AFM; atomic force microscopy; BCC; body centered cubic; BE; binding energy; CN; coordination number; DRIFTS; diffuse reflectance infrared spectroscopy; DFT; density functional theory; DMF; dimethylformamide; EXAFS; extended X-ray absorption fine-structure
Kinetic Monte Carlo simulation of hydrogen diffusion on tungsten reconstructed (0 0 1) surface
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Diffusion coefficient; Hydrogen diffusion; Tungsten reconstructed surface
Strain in the mesoscale kinetic Monte Carlo model for sintering
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Sintering; Strain; Densification; Annihilation;
Analysis of the anisotropy of point defect diffusion in hcp Zr
Keywords: جنبشی مونت کارلو; Zirconium; Diffusion; Density functional theory; Kinetic Monte Carlo; Vacancies and interstitials
KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations
Keywords: جنبشی مونت کارلو; KMC; Kinetic Monte Carlo; Diffusion; Simulation framework; Python
Kinetic Monte Carlo simulation of the effective diffusivity in grain boundary networks
Keywords: جنبشی مونت کارلو; Grain boundary diffusion; Effective diffusivity; Kinetic Monte Carlo;
Research on KMC-based evolution simulation of dust particles in virtual campus environment
Keywords: جنبشی مونت کارلو; Dust particle; Re-suspension; Kinetic Monte Carlo
A robust and efficient triangulation-based optimization algorithm for stochastic black-box systems
Keywords: جنبشی مونت کارلو; Stochastic optimization; Equation-freesystems; Smulation-based optimization; Kinetic Monte Carlo
TFOx: A versatile kinetic Monte Carlo program for simulations of island growth in three dimensions
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Film oxidation; Three dimensional; Potential gradient; Ehrlich-Schwöbel barrier;
Kinetic Monte Carlo and density functional study of hydrogen diffusion in magnesium hydride MgH2
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; First-principle calculations; Hydrogen storage; Diffusion mechanisms; Activation energies; Time of ad/desorption;
MMonCa: An Object Kinetic Monte Carlo simulator for damage irradiation evolution and defect diffusion
Keywords: جنبشی مونت کارلو; Kinetic Monte Carlo; Damage; Diffusion; Irradiation; Defects; Simulation;
Self-organisation and magnetic properties of Co nanostructures embedded in a Cu(100) surface
Keywords: جنبشی مونت کارلو; Embedded nanostructures; Kinetic Monte Carlo; Density functional theory; Magnetic properties;