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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 at…
Density functional theories and molecular simulations of adsorption and phase transitions in nanopores.
- P. Ravikovitch, A. Vishnyakov, A. Neimark
- ChemistryPhysical review. E, Statistical, nonlinear, and…
- 20 June 2001
It is shown that NLDFT approaches with properly chosen parameters provide quantitative agreement with the results of Monte Carlo simulations and reference experiments, andreciable deviations are found in extremely narrow pores of less than two molecular diameters in width.
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 chosen…
Cavitation in metastable liquid nitrogen confined to nanoscale pores.
- C. J. Rasmussen, A. Vishnyakov, M. Thommes, B. Smarsly, F. Kleitz, A. Neimark
- PhysicsLangmuir : the ACS journal of surfaces and…
- 8 March 2010
There is a limit to the influence of the confinement on the onset of cavitation, and thus, cavitation of nanoconfined fluids may be employed to explore cavitation in macroscopic systems.
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)…
DPD Simulation of Protein Conformations: From α-Helices to β-Structures.
The suggested approach to accounting for hydrogen bond formation within the general DPD framework may make the DPD method a competitive alternative to CGMD for modeling equilibrium and dynamic properties of proteins and polypeptides, especially during their transport in confined environments.
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 theory…
Modeling Aggregation of Ionic Surfactants Using a Smeared Charge Approximation in Dissipative Particle Dynamics Simulations.
- Runfang Mao, Ming-Tsung Lee, A. Vishnyakov, A. Neimark
- ChemistryThe journal of physical chemistry. B
- 18 August 2015
Using dissipative particle dynamics (DPD) simulations, the specifics of micellization in the solutions of anionic and cationic surfactants and their mixtures are explored and the proposed models semiquantitatively describe self-assembly in solutions of SDS and CTAB at various surfactant concentrations and molarities of added electrolyte.
Characterization of micro-mesoporous materials from nitrogen and toluene adsorption: experiment and modeling.
- P. Ravikovitch, A. Vishnyakov, A. Neimark, M. Ribeiro Carrott, P. Russo, P. Carrott
- ChemistryLangmuir : the ACS journal of surfaces and…
- 17 January 2006
For a range of reference materials, the PSD results obtained from toluene isotherms are consistent with the results of nitrogen adsorption using the nonlocal density functional theory method.
Nucleation of liquid bridges and bubbles in nanoscale capillaries
Nucleation of liquid bridges and bubbles during condensation and evaporation of Lennard-Jones fluid in cylindrical pores is explored by Monte Carlo simulation. The isotherm of constrained critical…