Molecular simulation study of water–methanol mixtures in activated carbon pores

No abstract is available for this paper.

• Publication year

  2000

• Venue

  Journal of Chemical Physics

• Publication date

  2000-10-12

• Fields of study

  Materials Science, Chemistry

• Identifiers
  DOI 10.1063/1.1309012
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Understanding Molecular Simulation

  2001cited by this paper
• A Molecular Model for Adsorption of Water on Activated Carbon: Comparison of Simulation and Experiment

  1999cited by this paper
• ADSORPTION OF WATER-METHANOL MIXTURES IN CARBON AND ALUMINOSILICATE PORES : A MOLECULAR SIMULATION STUDY

  1999cited by this paper
• Solvation forces between rough surfaces

  1998cited by this paper
• Simulations of Binary Mixture Adsorption in Carbon Nanotubes: Transitions in Adsorbed Fluid Composition

  1998cited by this paper
• MOLECULAR SIMULATION STUDY OF HYDROPHILIC AND HYDROPHOBIC BEHAVIOR OF ACTIVATED CARBON SURFACES

  1998cited by this paper
• Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in faujasite zeolites

  1997cited by this paper
• Adsorption of Water on Activated Carbons: A Molecular Simulation Study

  1996cited by this paper
• Molecular simulation of binary mixture adsorption in buckytubes and MCM-41

  1996cited by this paper
• Separation of carbon dioxide-methane mixtures by adsorption: Effects of geometry and energetics on selectivity

  1996cited by this paper
• Molecular simulation of simple fluids and water in porous carbons

  1995cited by this paper
• MOLECULAR SIMULATION OF THE VAPOR-LIQUID COEXISTENCE CURVE OF METHANOL

  1995cited by this paper
• BINARY MIXTURES OF SIMPLE FLUIDS IN STRUCTURED SLIT MICROPORES

  1995cited by this paper
• Chemistry of carbon surface and mechanism of water molecule adsorption

  1995cited by this paper
• Theory of Adsorption of Trace Components

  1994cited by this paper
• Model microporous carbons: microstructure, surface polarity and gas adsorption

  1994cited by this paper
• Computer-simulation study of the interface between graphite and hydrocarbon mixtures: Preferential adsorption and dynamics.

  1994cited by this paper
• Monte Carlo Implementation on the Connection Machine 2; Water in Graphite Pores

  1994cited by this paper
• Grand canonical Monte Carlo study of Lennard-Jones mixtures in slit pores. Part 3.—Mixtures of two molecular fluids: ethane and propane

  1994cited by this paper
• Adsorption Simulations of Small Molecules and Their Mixtures in a Zeolite Micropore

  1994cited by this paper
• Solvation pressures for simple fluids in micropores

  1993cited by this paper
• Superselectivity and solvation forces of a two component fluid adsorbed in slit micropores

  1993cited by this paper
• The adsorption of vapours by activated and heat-treated microporous carbons. Part 2. Assessment of surface polarity using water adsorption

  1993cited by this paper
• Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite

  1993cited by this paper
• Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions

  1992cited by this paper
• Binary vapour mixtures adsorbed on a graphite surface: A comparison of mean field density functional theory with results from Monte Carlo simulations

  1992cited by this paper
• Selective adsorption of simple mixtures in slit pores: a model of methane-ethane mixtures in carbon

  1992cited by this paper
• Monte Carlo Simulation of Binary Gas Adsorption in Zeolite Cavities

  1991cited by this paper
• Monte Carlo simulations of liquid acetic acid and methyl acetate with the OPLS potential functions

  1991cited by this paper
• PREDICTION OF GAS ADSORPTION IN 5A ZEOLITES USING MONTE CARLO SIMULATION

  1991cited by this paper
• Lennard-Jones mixtures in slit-like pores: a comparison of simulation and density-functional theory

  1990cited by this paper
• Relative partition coefficients for organic solutes from fluid simulations

  1990cited by this paper
• Molecular-dynamics simulation of aqueous mixtures : methanol, acetone, and ammonia

  1990cited by this paper
• A molecular dynamics study of liquid methanol with a flexible six-site model

  1989cited by this paper
• Computer Simulation of Liquids

  1988cited by this paper
• Flow and transport through unsaturated fractured rock

  1987cited by this paper
• Fluids in micropores. I. Structure of a simple classical fluid in a slit-pore

  1987cited by this paper
• A molecular dynamics study of liquid methanol with a flexible three-site model

  1987cited by this paper
• Molecular-dynamics simulation of liquid methanol

  1987cited by this paper
• Pair interactions and hydrogen-bond networks in models of liquid methanol

  1986cited by this paper
• Intermolecular and surface forces

  1985cited by this paper
• Forces between solid surfaces in a binary mixture of non-polar liquids

  1985cited by this paper
• Molecular dynamics of narrow, liquid‐filled pores

  1985cited by this paper
• DLVO (Derjaguin–Landau–Verwey–Overbeek) theory and solvation forces between mica surfaces in polar and hydrogen-bonding liquids

  1984cited by this paper
• Experimental measurements of solvation forces in nonpolar liquids

  1983cited by this paper
• Direct measurement of the force between solid surfaces in a polar liquid

  1983cited by this paper
• Comparison of simple potential functions for simulating liquid water

  1983cited by this paper
• Revised TIPS for simulations of liquid water and aqueous solutions

  1982cited by this paper
• Solvation forces in simple dense fluids. I

  1980cited by this paper
• A cavity-biased (T, V, μ) Monte Carlo method for the computer simulation of fluids

  1980cited by this paper
• Conformational analysis—CXXIII: Carboxylic acids and esters in force field calculations

  1977cited by this paper
• Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid

  1975cited by this paper
• Molecular Dynamics Study of Liquid Water

  1971cited by this paper
• Adsorption Surface Area and Porosity

  1967cited by this paper

• Revealing the Influence of Functional Groups on Activated Carbon on the Adsorption of Propylene Oxide via Experimental and Theoretical Calculations

  2026cites this paper
• A new determination of group-modified pore size distribution of activated carbon from confined density distribution.

  2025cites this paper
• Comparison of Realistic and Slit Models of Activated Carbon for Xe/Kr Separation

  2025cites this paper
• Effect of the Presence of CO₂ on the Adsorption of HCHO on Activated Carbon

  2025cites this paper
• Modeling of activated carbon and multi-scale molecular simulation of its water vapor adsorption: A review

  2024cites this paper
• Adsorption and purification of biogas inside graphitic nanopores: molecular dynamics simulation approach

  2023cites this paper
• The characteristic of competitive adsorption of HCHO and C6H6 on activated carbon by molecular simulation

  2023cites this paper
• PECVD and PEALD on polymer substrates (part II): Understanding and tuning of barrier and membrane properties of thin films

  2023cites this paper
• Contribution of air-water interface in removing PFAS from drinking water: Adsorption, stability, interaction and machine learning studies.

  2023cites this paper
• Separation of Azeotrope Acetone-Methanol Mixture at High-Concentration Conditions: Experimental and Theoretical Perspective of the Molecular Packing Effects in Mesopores

  2023cites this paper
• Experimental and molecular perspective on VOCs adsorption and separation: study of the surface heterogeneity and oxygen functionalizing

  2022cites this paper
• Protrusions induction by carbon black on surface of activated carbon to enhance its catalytic activity

  2022cites this paper
• Heteroatom-Doped Nanoporous Carbons for Ethanol/Benzene Separation: Emphasizing the Role of Molecular Clustering Effects

  2021cites this paper
• Influence of functional groups and pore sizes in porous carbon for methanol acetone adsorptive separation based on molecular simulation

  2021cites this paper
• Key factors that affect catalytic activity of activated carbon-based catalyst in chemical looping methane decomposition for H2 production

  2021cites this paper
• Tuning nitrogen species on natural biomass derived porous carbon for efficient acetone adsorption

  2020cites this paper
• Adsorption effect of nitrogen, sulfur or phosphorus surface functional group on formaldehyde at ambient temperature: Experiments associated with calculations

  2020cites this paper
• Effect of pore size on CH4/N2 separation using activated carbon

  2020cites this paper
• Acetone adsorption on activated carbons: Roles of functional groups and humidity

  2020cites this paper
• Competitive Adsorption of Methanol-Acetone on Surface Functionalization (-COOH, -OH, -NH2 and -SO3H)：GCMC and DFT Simulations.

  2019cites this paper
• Dynamic injection behaviour of carbon monoxide nano-jets: analysis based on molecular dynamics simulation

  2019cites this paper
• Molecular dynamics simulations of nano-confined methanol and methanol-water mixtures between infinite graphite plates: Structure and dynamics.

  2019cites this paper
• Performance evaluation of activated carbon with different pore sizes and functional groups for VOC adsorption by molecular simulation.

  2019cites this paper
• Capillary condensation and capillary pressure of methane in carbon nanopores: Molecular Dynamics simulations of nanoconfinement effects

  2018cites this paper
• A Spatially Confined gC3N4-Pt Electrocatalyst with Robust Stability.

  2018cites this paper
• Porous carbon materials based on biomass for acetone adsorption: Effect of surface chemistry and porous structure

  2018cites this paper
• Hydrogenation of fourteen biomass-derived phenolics in water and in methanol: their distinct reaction behaviours

  2018cites this paper
• The influence of the functional group on activated carbon for acetone adsorption property by molecular simulation study

  2018cites this paper
• H2S nano-jetting through a p–n junction-like graphene/Au nano-injector: a molecular dynamics study

  2017cites this paper
• H2S nano-jetting through a p–n junction-like graphene/Au nano-injector: a molecular dynamics study

  2017influential citation
• Separation based adsorption of ethanol-water mixture in azeotropic solution by single-walled carbon, boron-nitride and silicon-carbide nanotubes.

  2017cites this paper
• Effect of Adsorbed Alcohol Layers on the Behavior of Water Molecules Confined in a Graphene Nanoslit: A Molecular Dynamics Study.

  2017cites this paper
• Molecular dynamics simulation study on the structure and the dynamic properties of nano-confined alcohols between graphene surfaces

  2017cites this paper
• Iodine Gas Adsorption in Nanoporous Materials: A Combined Experiment–Modeling Study

  2017cites this paper
• Characterizing dynamic behavior of carbon dioxide nano-jets using molecular dynamics simulation

  2017cites this paper
• Molecular dynamics investigation of separation of hydrogen sulfide from acidic gas mixtures inside metal-doped graphite micropores.

  2015cites this paper
• Molecular simulation study of gas storage and separation by novel micropore architectures

  2015cites this paper
• Molecular simulation of size-selective gas adsorption in idealised carbon nanotubes

  2015cites this paper
• Water–methanol separation with carbon nanotubes and electric fields.

  2015cites this paper
• Adsorption of N-Butane/I-Butane in Zeolites: Simulation and Theory Study

  2014cites this paper
• Porous aromatic frameworks impregnated with fullerenes for enhanced methanol/water separation.

  2014cites this paper
• Molecular dynamics investigations of liquid-vapor interaction and adsorption of formaldehyde, oxocarbons, and water in graphitic slit pores.

  2014cites this paper
• Molecular simulation studies of CO2 adsorption by carbon model compounds for carbon capture and sequestration applications.

  2013cites this paper
• Monte Carlo simulation of carbon monoxide, carbon dioxide and methane adsorption on activated carbon

  2012cites this paper
• Highly selective adsorption of methanol in carbon nanotubes immersed in methanol-water solution.

  2012cites this paper
• Alcohol and Thiol Adsorption on (Oxy)hydroxide and Carbon Surfaces: Molecular Dynamics Simulation and Desorption Experiments

  2012cites this paper
• Molecular Dynamics Study of Selective Adsorption of PCB on Activated Carbon

  2011cites this paper
• Development of multifunctional nanomaterials and adsorption - photocatalysis hybrid system for wastewater reclamation.

  2011cites this paper
• Graphite patterning in a controlled gas environment

  2011cites this paper
• Molecular modeling of selectivity of single-walled carbon nanotube and MCM-41 for separation of methane and carbon dioxide

  2010cites this paper
• Adsorption of water molecules on partially oxidized graphite surfaces: a molecular dynamics study of the competition between OH and COOH sites.

  2008cites this paper
• Water adsorption on carbons--critical review of the most popular analytical approaches.

  2008cites this paper
• Molecular dynamics study on diameter effect in structure of ethanol molecules confined in single-walled carbon nanotubes

  2007cites this paper
• Simulation of adsorption and separation of ethanol–water mixture with zeolite and carbon nanotube

  2007cites this paper
• Simulation study of methanol and ethanol adsorption on graphitized carbon black

  2006cites this paper
• Virtual porous carbons: what they are and what they can be used for

  2006cites this paper
• Analysis of lubrication failure using molecular simulation

  2006cites this paper
• Analysis of binary adsorption of polar and nonpolar molecules in narrow slit-pores by mean-field perturbation theory.

  2005cites this paper
• Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics.

  2005cites this paper
• Modeling the selectivity of activated carbons for efficient separation of hydrogen and carbon dioxide

  2005cites this paper
• Transport of a liquid water and methanol mixture through carbon nanotubes under a chemical potential gradient.

  2005cites this paper
• Selectivities for binary mixtures of hydrogen/methane and hydrogen/carbon dioxide in silicalite and ETS-10 by Grand Canonical Monte Carlo techniques

  2005cites this paper
• Molecular dynamics simulation of self- and mutual diffusion coefficients for confined mixtures.

  2005cites this paper
• Adsorption and catalysis: The effect of confinement on chemical reactions

  2005cites this paper
• Capillary condensation of a model binary mixture in slit-like pores with differently adsorbing walls

  2004cites this paper
• Two-dimensional Monte Carlo simulations of ionic and nonionic silane self-assembly on hydrophilic surfaces.

  2004cites this paper
• Phase behavior of symmetric binary mixtures with partially miscible components in spherical pores. Density functional approach

  2004cites this paper
• Effect of Surface Oxygen Complexes of Activated Carbon on Phenol Adsorption from Single and Mixed Non-Aqueous Solvents

  2004cites this paper
• Molecular Modeling at Interfaces: Phase Equilibria of Complex Fluids, and Mechanical Properties of Nanostructures

  2003cites this paper
• Advances in greener separation processes – case study: recovery of chlorinated aromatic compounds

  2003cites this paper
• Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction

  2003cites this paper
• Demixing of a binary mixture in slit-like pores at high temperatures

  2003cites this paper
• Capillary condensation of a model binary mixture in slit-like pores

  2003cites this paper
• Phase behaviour of symmetric binary mixtures with partially miscible components in slit-like pores. Application of the fundamental measure density functional approach

  2003cites this paper
• Molecular theory of an electrochemical double layer in a nanoporous carbon supercapacitor

  2003cites this paper
• Wetting behaviour of a model symmetric binary mixture with partially miscible components from a density functional approach

  2003cites this paper
• Phase behavior of symmetric binary mixture with partially miscible components in slitlike pores: Density functional approach

  2003cites this paper
• Capillary condensation of a binary mixture in slit-like pores.

  2003cites this paper
• Molecular simulation study of nanoscale friction between alkyl monolayers on Si(111) immersed in solvents

  2003cites this paper
• Long-range interactions in Monte Carlo simulation of confined water

  2002cites this paper
• Keith E. Gubbins: A celebration of statistical mechanics

  2002cites this paper
• Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores

  2002cites this paper
• Molecular simulation study of nanoscale friction for alkyl monolayers on Si(111)

  2002cites this paper
• Transport diffusion of liquid water and methanol through membranes

  2002cites this paper
• A replica reference interaction site model theory for a polar molecular liquid sorbed in a disordered microporous material with polar chemical groups

  2001cites this paper
• Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores

  2001cites this paper