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Effects of Porous Solid Properties on Chemically-Reacting Systems: Dual Control Volume Reaction Ensemble Molecular Dynamics Simulations.
, termed the Dual ControI Volume Reaction Ensemble Molecular Dynamics method (DCV-RxMD), is used. DCV-RxMD is akin to the duaI controI volume grand canonical
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- D
Rok uplatnění
D - Stať ve sborníku
Dual control cell reaction ensemble molecular dynamics: A method for simulations od reactions and adsorption in porous materials.
of the reaction ensemble Monte Carlo method and the dual control volume grand canonical molecular dynamics technique. The method, termed the dual control cell react...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Molecular simulation of reaction and adsorption in nanochemical devices: Increase of reaction conversion by separation of a product from the reaction .
. The method is a combination of the Reaction Ensemble Monte Carlo method and the Dual Control VolumeGrand Canonical Molecular Dynamics technique. The method, termed the Dual...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Dual Control Cell Reaction Ensemble Molecular Dynamics: A Method for Simulations of Reactions and Adsorption in Porous Materials
chemically reacting and adsorbing in a porous material. The method is a combination of the reaction ensemble Monte Carlo method and the grand canonical molecular dynamics technique. The dual<...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Molecular Simulation of Reaction and Adsorption in Nanochemical Devices: Increase of Reaction Conversion by Separation of a Product from the Reaction Mixture
We present a novel simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing within a molecularly porous material. The method is a combination of the Reaction Ensemble Monte Carlo
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- C
Rok uplatnění
C - Kapitola v odborné knize
Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures.
the reaction ensemble Monte Carlo (RxMC) method, hence the term reaction ensemble molecular equilibrium conditions via the RxMC algorithm. The reaction ensemble molecular
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Molecular-Level Simulation of Reacting Systems in Bulk and Confinement
of the reaction ensemble method with molecular dynamics to model reactions and adsorptionsWe rewiew the reaction ensemble method for the computer simulation of chemical...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- D
Rok uplatnění
D - Stať ve sborníku
Molecular-Level Simulations of Chemical Reaction Equilibrium and Diffusion in Slit and Cylindrical Nanopores: Model Dimerisation Reactions
A molecular-level simulation study of the effects of confinement on chemical reaction equilibrium and diffusion in both slit and cylindrical nanopores is presented. First, the reaction ensemble Monte Carlo (RxMC) <...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Molecular Simulations of Aqueous Electrolyte Solubility: 1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase.
We have developed a molecular-level simulation technique called the expanded-ensemble osmotic molecular dynamics (EEOMD) method, for studying electrolyte solution systems. The EEOMD method perform...
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Mesoscale Simulation of Polymer Reaction Equilibrium: Combining Dissipative Particle Dynamics with Reaction Ensemble Monte Carlo. II. Supramolecular Diblock Copolymers
We present an alternative formulation of the Reaction Ensemble Dissipative Particle Dynamics (RxDPD) method, a mesoscale simulation technique for studying polymer systems in reaction equilibrium....
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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