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Unified Approach to Pore Size Characterization of Microporous Carbonaceous Materials from N2, Ar, and CO2 Adsorption Isotherms†
We present a unified approach to pore size characterization of microporous carbonaceous materials such as activated carbon and carbon fibers by nitrogen, argon, and carbon dioxide adsorption atExpand
Density functional theories and molecular simulations of adsorption and phase transitions in nanopores.
The nonlocal density functional theory (NLDFT) of confined fluids is tested against Monte Carlo simulations by using the example of Lennard-Jones (LJ) fluid sorption in slit-shaped and cylindricalExpand
Bridging scales from molecular simulations to classical thermodynamics: density functional theory of capillary condensation in nanopores
With the example of the capillary condensation of Lennard-Jones fluid in nanopores ranging from 1 to 10 nm, we show that the non-local density functional theory (NLDFT) with properly chosenExpand
Nanopore Structure and Sorption Properties of Cu-BTC Metal-Organic Framework
Grand canonical Monte Carlo simulations in conjunction with high-resolution low-pressure argon adsorption experiments were employed to study adsorption mechanisms on the copper(II)Expand
Cavitation in metastable liquid nitrogen confined to nanoscale pores.
We studied cavitation in metastable fluids drawing on the example of liquid nitrogen confined to spheroidal pores of specially prepared well-characterized mesoporous silica materials with mean poreExpand
DPD Simulation of Protein Conformations: From α-Helices to β-Structures.
We suggest a coarse-grained model for DPD simulations of polypeptides in solutions. The model mimics hydrogen bonding that stabilizes α-helical and β-structures using dissociable Morse bonds betweenExpand
Characterization of micro-mesoporous materials from nitrogen and toluene adsorption: experiment and modeling.
Universal mechanisms of adsorption and capillary condensation of toluene and nitrogen on ordered MCM-41 and PHTS materials are studied by means of high-resolution experiments and Monte CarloExpand
Molecular Level Models for CO2 Sorption in Nanopores
Adsorption of carbon dioxide in slit-shaped carbon micropores at 273 K has been studied by means of the grand canonical Monte Carlo (GCMC) simulations and the nonlocal density functional theoryExpand
Monte Carlo Simulation Test of Pore Blocking Effects
We present a Monte Carlo (MC) simulation study of capillary condensation and desorption in a spherical cavity connected with the bulk phase by cylindrical necks of smaller diameter. We confirm twoExpand
Capillary Condensation and Melting/Freezing Transitions for Methane in Slit Coal Pores
Grand canonical Monte Carlo method has been applied to study the adsorption behavior of methane in slit coal micropores for pore widths from 1.5 to 4.5 nm at temperatures 111–300 K. The adsorbentExpand