Keywords: بزرگ کاننیکال مونت کارلو; Calcium-silicate-hydrate; Colloidal gels; Mechanical properties; Grand canonical Monte Carlo; Coarse-grained simulations;
مقالات ISI بزرگ کاننیکال مونت کارلو (ترجمه نشده)
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Keywords: بزرگ کاننیکال مونت کارلو; Glass-ceramic nucleation; Grand canonical Monte Carlo; Implicit glass model; Cluster formation; Classical nucleation theory; Lithium disilicate;
Keywords: بزرگ کاننیکال مونت کارلو; Methane adsorption; Grand canonical Monte Carlo; Pore structure; Coal and shale; Porous characterization;
Keywords: بزرگ کاننیکال مونت کارلو; adc; 9,10-anthracenedicarboxylate; ANG; adsorbent natural gas; bdp; 1,4-benzenedipyrazolate; 4,4â²-bpy; 4,4â²-bipyridine; BTAC; benzene-1,3,5-β-acrylate; BTB; benzene-1,3,5-tribenzoate; BET; Brunauer-Emmett-Teller; bdc; 1,4-benzenedicarboxylate; BP
Proton-conductive metal-organic frameworks: Recent advances and perspectives
Keywords: بزرگ کاننیکال مونت کارلو; 1D; one-dimensional; 2D; two-dimensional; 2DIR; two-dimensional infrared; 3D; three-dimensional; AC; alternating current; adp; adipic acid; AGNES; a time-offlight chopper spectrometer; AIMD; ab initio molecular dynamics; alamox; H4-(S,S)-alamox = N,Nâ²
Keywords: بزرگ کاننیکال مونت کارلو; Metal-organic frameworks; Grand canonical Monte Carlo; Specific surface area; BET; Non-stochastic calculations;
Keywords: بزرگ کاننیکال مونت کارلو; Adsorption; Grand canonical Monte Carlo; Ice surface; Halogenated methane derivatives; Atmospheric chemistry;
Keywords: بزرگ کاننیکال مونت کارلو; Zeolites; Selectivity; Gas adsorption; Gas separation; Grand canonical Monte Carlo
Keywords: بزرگ کاننیکال مونت کارلو; PEMFC; Grand canonical Monte Carlo; Synchrotron tomography; Water visualization within the GDL; Inverse gas chromatography;
Keywords: بزرگ کاننیکال مونت کارلو; Grand Canonical Monte Carlo; Multiscale; Hydration; Redox potential; Thermochemical cycle; Silver halides
Identification of conditions for increased methane storage capacity in sII and sH clathrate hydrates from Monte Carlo simulations
Keywords: بزرگ کاننیکال مونت کارلو; Methane hydrate; Grand canonical Monte Carlo; Cavity occupancy; Gas storage capacity; Langmuir adsorption;
Carbon dioxide capture in MOFs: The effect of ligand functionalization
Keywords: بزرگ کاننیکال مونت کارلو; BDC; 1,4-benzyldicarboxylate; H2BDP; 1,4-bis(4-pyrazolyl)benzene; H2SBPDC; 2,2â²-sulfone-4,4â²-biphenyldicarboxylate; DOBDC; 2,5-dioxido-1,4-benzenedicarboxylate; NH2BDC; 2-aminoterephthalic acid; H2cbptz; 3-(4-carboxylbenzene)-5-(2-pyrazinyl)-1H-1,2,4-
Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations
Keywords: بزرگ کاننیکال مونت کارلو; Disjoining pressure; Grand canonical Monte Carlo; Hydrogen-bond network; Molecular dynamics; Swelling free energy;
Modification of COF-108 via impregnation/functionalization and Li-doping for hydrogen storage at ambient temperature
Keywords: بزرگ کاننیکال مونت کارلو; Covalent organic framework; Hydrogen storage; Grand canonical Monte Carlo; Fullerene impregnation; Li doping; Aromatic rings grafting;
Atomic-scale modeling of hydrogen storage in the UiO-66 and UiO-67 metal-organic frameworks
Keywords: بزرگ کاننیکال مونت کارلو; Adsorption; Force field; Grand canonical Monte Carlo; Metal organic frameworks; Computational chemistry;
Phase equilibria of methane clathrate hydrates from Grand Canonical Monte Carlo simulations
Keywords: بزرگ کاننیکال مونت کارلو; Grand Canonical Monte Carlo; Molecular simulation; Clathrate hydrate; Adsorption; Methane
Hydrogen storage in ordered and disordered phenylene-bridged mesoporous organosilicas
Keywords: بزرگ کاننیکال مونت کارلو; Hydrogen storage; Periodic mesoporous organosilica; Surfactant length; Molecules per surface unit; Grand Canonical Monte Carlo;
Pore size distribution of ordered nanostructured carbon CMK-3 by means of experimental techniques and Monte Carlo simulations
Keywords: بزرگ کاننیکال مونت کارلو; Nanostructured carbon; Pore size distribution; Grand canonical Monte Carlo
Molecular simulation of methane adsorption in micro- and mesoporous carbons with applications to coal and gas shale systems
Keywords: بزرگ کاننیکال مونت کارلو; Methane adsorption; Excess adsorption; Coal-bed methane; Enhanced gas recovery; Enhanced coal-bed methane recovery; Grand canonical Monte Carlo
Theoretical study of hydrogen adsorption in oxygen functionalized carbon slit pores
Keywords: بزرگ کاننیکال مونت کارلو; Graphene oxides; Grand canonical Monte Carlo; Hydrogen adsorption; Heterogeneity
Grand Canonical Monte Carlo simulations for energy gases on PIM-1 polymer and silicalite-1
Keywords: بزرگ کاننیکال مونت کارلو; Adsorption; Polymer; Zeolite; Simulation; Gas storage; Grand Canonical Monte Carlo;
Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (1Â 1Â 1)
Keywords: بزرگ کاننیکال مونت کارلو; Adsorbate-adsorbate interactions; DFT; Cluster expansion; Rate laws; NO oxidation kinetics; Pt (1 1 1); O2 dissociation; DFT; density functional theory; CE; cluster expansion; BEP; Brønsted-Evans-Polyani; GCMC; Grand Canonical Monte Carlo; NN; ne
ReaxFF Grand Canonical Monte Carlo simulation of adsorption and dissociation of oxygen on platinum (111)
Keywords: بزرگ کاننیکال مونت کارلو; Grand Canonical Monte Carlo; Reactive force field; Heterogeneous catalysis;
Phase transition of Sr on Si (0Â 0Â 1): First principles prediction and experiment
Keywords: بزرگ کاننیکال مونت کارلو; Silicon; Strontium; Epitaxy; Density functional; Monte Carlo; Grand canonical Monte Carlo; Lattice gas; RHEED;
Water vapor/propylene sorption and diffusion behavior in PVA–P(AA-AMPS) blend membranes by GCMC and MD simulation
Keywords: بزرگ کاننیکال مونت کارلو; Simulation; Membranes; Adsorption; Diffusion; Molecular dynamics simulation; Grand canonical Monte Carlo
Nanoporous metal organic framework materials for hydrogen storage
Keywords: بزرگ کاننیکال مونت کارلو; Hydrogen storage; Metal organic framework; Nanoporous particulate materials; bipy; 4,4â²-bipyridyl; BTB; 1,3,5-benzenetribenzoate; BTC; benzene-1,3,5-tricarboxylate; DEF; diethylformamide; DFT; density function theory; dhbc; 2,5-dihydroxybenzoic anion; d
Atomistic simulation of sorption in model pores with reduced spatial periodicity
Keywords: بزرگ کاننیکال مونت کارلو; Adsorption; Grand canonical Monte Carlo; Ewald technique; Graphite nanopores; Carbon dioxide;
Molecular simulation of methane adsorption in aluminophosphate molecular sieve AlPO4-11
Keywords: بزرگ کاننیکال مونت کارلو; AlPO4-11; AEL; Zeolites; Adsorption; Grand canonical Monte Carlo; Simulation; Methane; Potential;
Heat of adsorption and density distribution in slit pores with defective walls: GCMC simulation studies and comparison with experimental data
Keywords: بزرگ کاننیکال مونت کارلو; Grand Canonical Monte Carlo; Heat of adsorption; Density distribution; Simulation studies;
Heterogeneity of activated carbons in adsorption of phenols from aqueous solutions-Comparison of experimental isotherm data and simulation predictions
Keywords: بزرگ کاننیکال مونت کارلو; Computer simulation; Grand Canonical Monte Carlo; Liquid-phase adsorption; Activated carbon; Phenol; Dubinin-Astakhov equation;
Adsorption from aqueous phenol solutions on heterogeneous surfaces of activated carbons—Comparison of experimental data and simulations
Keywords: بزرگ کاننیکال مونت کارلو; Liquid-phase adsorption; Activated carbon; Phenol; Computer simulation; Grand Canonical Monte Carlo
Simulation of the adsorption properties of CH4 in faujasites up to high pressure: Comparison with microcalorimetry
Keywords: بزرگ کاننیکال مونت کارلو; Adsorption; Simulation; Microcalorimetry; Grand Canonical Monte Carlo; Faujasite; Methane
Selectivities for binary mixtures of hydrogen/methane and hydrogen/carbon dioxide in silicalite and ETS-10 by Grand Canonical Monte Carlo techniques
Keywords: بزرگ کاننیکال مونت کارلو; Grand Canonical Monte Carlo; Selectivities; Adsorption isotherms; ETS-10; Silicalite
Adsorption isotherms of H2 in microporous materials with the SOD structure: A grand canonical Monte Carlo study
Keywords: بزرگ کاننیکال مونت کارلو; Sodalite; Encapsulation; Hydrogen storage; Interatomic potentials; Grand canonical Monte Carlo
Molecular simulations of nitrogen adsorption in pure silica MCM-41 materials
Keywords: بزرگ کاننیکال مونت کارلو; Grand canonical Monte Carlo; MCM-41; Nitrogen adsorption;