Keywords: GCMC; Parallel programming; Adsorption; Nanoporous carbons; Carbon dioxide; Pore size; Pore distribution;
مقالات ISI (ترجمه نشده)
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Keywords: Coalbed methane; Temperature effect; Methane adsorption; Pore structure; GCMC;
Keywords: 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: 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
Multiscale study of the structure and hydrogen storage capacity of an aluminum metal-organic framework
Keywords: Hydrogen storage; Aluminum metal-organic framework; MOF-519; DFT; GCMC;
Keywords: GCMC; Water; Ethanol; MD; Adsorption; Separation; Self-diffusion;
Keywords: Covalent organic framework; Li-doped; Hydrogen adsorption; DFT; GCMC;
Keywords: Shale gas; Adsorption effect; Lattice Boltzmann method; GCMC; Molecular dynamics;
Keywords: MD; molecular dynamics; PMF; potential of mean force; RDF; radial distribution function; SAXS; small-angle X-ray scattering; SANS; small-angle neutron scattering; EINS; elastic incoherent neutron scattering; QENS; quasi-elastic neutron scattering; NMR; nu
Keywords: Metal–organic framework; Methane storage; GCMC; QSPR
Keywords: Adsorption; Li-doping functionalization; Cu-BTC; Methanol; GCMC; DFT;
Keywords: Shale gas; Excess adsorption; GCMC; Simulation; Pore size distribution
Competitive adsorption of CO2/N2/CH4 onto coal vitrinite macromolecular: Effects of electrostatic interactions and oxygen functionalities
Keywords: Competitive adsorption; Coalbed methane; GCMC; DFT-D3; ECBM;
GCMC simulations on the adsorption mechanisms of CH4 and CO2 in K-illite and their implications for shale gas exploration and development
Keywords: Shale gas; Illite; Adsorption mechanisms; GCMC; Molecular simulation;
Individualized force fields for alkanes, olefins, ethers and ketones based on the transferable anisotropic Mie potential
Keywords: Force field; Transferable; TAMie; Phase equilibria; Monte Carlo; GCMC;
Tuning the hydrogen adsorption properties of Zn-based metal-organic frameworks: Combined DFT and GCMC simulations
Keywords: MOF-5; Azulenedicarboxylate; GCMC; Hydrogen adsorption;
Cyclic adsorption of water vapour on CuBTC MOF: Sustaining the hydrothermal stability under non-equilibrium conditions
Keywords: 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
Adsorption and separation of n/iso-pentane on zeolites: A GCMC study
Keywords: GCMC; n/iso-pentane; Adsorption; Separation;
Carbon dioxide capture in MOFs: The effect of ligand functionalization
Keywords: 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-
Coupled GCMC and LBM simulation method for visualizations of CO2/CH4 gas separation through Cu-BTC membranes
Keywords: MOF membranes; Adsorption; Lattice Boltzmann method; GCMC; Membrane selectivity;
Adsorption of H2 on aluminum-based metal-organic frameworks: A computational study
Keywords: Hydrogen adsorption; Al-based MOFs; GCMC; Adsorption sites;
Computational simulation study of the influence of faujasite Si/Al ratio on CO2 capture by temperature swing adsorption
Keywords: Zeolites; CO2 capture; GCMC; Faujasite; TSA;
Molecular simulation of CO2/CH4 adsorption in brown coal: Effect of oxygen-, nitrogen-, and sulfur-containing functional groups
Keywords: Brown coal; CO2 adsorption; Oxygen-containing groups; GCMC; Electrostatic contributions;
Investigation on the mechanism of adsorption and desorption behavior in cerium ions modified Y-type zeolite and improved hydrocarbons conversion
Keywords: catalysis; Y zeolite; adsorption model; GCMC; rare earth ion species;
Experimental and numerical study of CO2 adsorption on Ni/DOBDC metal-organic framework
Keywords: CCS; Ni/DOBDC; GCMC; CO2/CH4; Electronic contribution
Study of HKUST (Copper benzene-1,3,5-tricarboxylate, Cu-BTC MOF)-1 metal organic frameworks for CH4 adsorption: An experimental Investigation with GCMC (grand canonical Monte-carlo) simulation
Keywords: Adsorption; ANG; GCMC; Isosteric heat of adsorption; MOF;
Experimental and computational studies on the adsorption of CO2 and N2 on pure silica zeolites
Keywords: Siliceous zeolites; CO2; N2; Adsorption; GCMC;
Enhanced frontoparietal network architectures following “gaze-contingent” versus “free-hand” motor learning
Keywords: F-P; frontoparietal; PFC; prefrontal cortex; fNIRS; functional near infrared spectroscopy; GCMC; gaze-contingent motor channelling; HbO2; oxyhaemoglobin; HHb; deoxyhaemoglobin; SDRR; standard deviation of the R-R interval; STAI; state trait anxiety invent
Grand canonical Monte Carlo simulation of isotherm for hydrogen adsorption on nanoporous LiBH4
Keywords: Nanoporous; Hydrogen storage; First-principles calculations; GCMC; LiBH4;
Molecular simulation of hydrogen storage in ion-exchanged Mazzite and Levyne zeolites
Keywords: Hydrogen storage; Zeolite Mazzite; Zeolite Levyne; GCMC;
Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (1Â 1Â 1)
Keywords: 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
A simulation study of the gas separation properties of decadodecasil 3R zeolite with emphasis on energy-related separations
Keywords: DD3R; GCMC; Gas separation; Gas adsorption
Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation
Keywords: Hydrogen storage; ZIFs; MP2; GCMC
BET surface area of carbonaceous adsorbents-Verification using geometric considerations and GCMC simulations on virtual porous carbon models
Keywords: Computer simulation; GCMC; Virtual Porous Carbon; Surface area; BET;
Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments
Keywords: COF; GCMC; Adsorption; Surface area
Monolayer aspects of high-resolution αs-plots
Keywords: Computer simulation; GCMC; Monolayer adsorption; αs-plots;
The system of carbon tetrachloride and closed carbon nanotubes analyzed by a combination of molecular simulations, analytical modeling, and adsorption calorimetry
Keywords: Adsorption; Calorimetry; Carbon nanotubes; GCMC; Modeling; Molecular simulation
Diffusion in zeolites: Extension of the relevant site model to light gases and mixtures thereof in zeolites DDR, CHA, MFI and FAU
Keywords: DDR; MFI; FAU; CHA; Maxwell–Stefan; Zeolite diffusion; Molecular Dynamics; GCMC; Self-diffusivity; Relevant site model; Loading dependency
Hydrogen storage in 1D nanotube-like channels metal–organic frameworks: Effects of free volume and heat of adsorption on hydrogen uptake
Keywords: Hydrogen storage; MOFs; GCMC
Nanoporous metal organic framework materials for hydrogen storage
Keywords: 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
Adsorption of polar and non-polar fluids in carbon nanotube bundles: Computer simulation and experimental studies
Keywords: Adsorption; Carbon nanotube; GCMC; Non-polar fluid; Polar fluid; Tube bundles
Simulation study of argon adsorption on (0 0 1) faces of phyllosilicates
Keywords: Phyllosilicates; Talc; Derivative adsorption isotherms; GCMC;
The effects of energy sites on adsorption of Lennard–Jones fluids and phase transition in carbon slit pore of finite length a computer simulation study
Keywords: Adsorption; Argon; Carbon; Chemical impurity; GCMC; Pore topology; Simulation
Effects of potential models on the adsorption of carbon dioxide on graphitized thermal carbon black: GCMC computer simulations
Keywords: Adsorption; Carbon black; Carbon dioxide; Slit pores; Potential models; GCMC
Simulating adsorption of n-heptane in the Pt/Al2O3 model: Influence of platinum
Keywords: Adsorption; Molecular modeling; Al2O3; Platinum; GCMC;
Adsorption of argon on homogeneous graphitized thermal carbon black and heterogeneous carbon surface
Keywords: Adsorption; Surface area; GCMC; BET; Carbon black; Nongraphitized carbon black; Surface mediation;
GCMC-surface area of carbonaceous materials with N2 and Ar adsorption as an alternative to the classical BET method
Keywords: Adsorption; Surface area; Nitrogen; Argon; Carbon; Surface mediation; GCMC