Author: Florian DrunselPublisher:
ISBN:
Category :
Languages : en
Pages :
Book Description
Perturbation Theory and Molecular Simulation of Nonprimitive Model Electrolyte Solutions
Author: Florian DrunselTsinghua Science and Technology
Author: Journal of Solution Chemistry
Author: Publisher:
ISBN:
Category : Solution (Chemistry)
Languages : en
Pages : 724
Book Description
Molecular Thermodynamics Of Electrolyte Solutions
Author: Lloyd L LeePublisher: World Scientific Publishing Company
ISBN: 981436536X
Category : Science
Languages : en
Pages : 264
Book Description
The introductory textbook provides an update on electrolyte thermodynamics with a molecular perspective. It is eminently suited as an introduction to the solution thermodynamics of ionic mixtures at the undergraduate and graduate level. It is also invaluable for the understanding and design in the engineering of natural gas treating and adsorption refrigeration with electrolytes.
Molecular Dynamics Simulation of Electrolyte Solution Flow in Nanochannels and Monte Carlo Simulation of Low Density CH3Cl Monolayer on Graphite
Author: Wei ZhuPublisher:
ISBN:
Category : Electrolytes
Languages : en
Pages :
Book Description
Abstract: Electroosmotic flow is studied by non-equilibrium molecular-dynamics simulations in a model system chosen to facilitate comparison with existing continuum theories. The model system consists of spherical ions and solvent, with stationary, uniformly charged walls that make a channel with a height of 20 particle diameters. We find that hydrodynamic theory adequately describes simple pressure-driven flow (Poiseuille flow) in this model. However, when combined with Poisson-Boltzmann theory to describe electroosmotic flow, the continuum theory fails in important situations. The failure is traced to the exclusion of ions near the channel walls resulting from reduced solvation of the ions in that region. When Poisson-Boltzmann theory is adjusted to account for the exclusion of ions near the walls, agreement with hydrodynamic theory is restored. Monte Carlo simulation using an all-atom potential model is applied to evaluate two crystal structures of low density methyl chloride monolayer that have been proposed based on diffraction experiments. The equilibrium configuration proposed by Morishige, Tajima, Kittaka, Clarke and Thomas was found to be lower in energy than an alternative structure proposed by Shirazi and Knorr. The first-order melting transition of the monolayer crystal was found to occur between 85K and 90K, in qualitative agreement with experiments. However, the melting point from simulations is lower than the experimental melting point of 120K. After melting, short-range order within the methyl chloride fluid phase was found.
Computer Simulations and Theories of Ion-dipole Mixtures as Models for Electrolyte Solutions
Author: Kwong-Yu Godwin ChanPublisher:
ISBN:
Category : Electrolyte solutions
Languages : en
Pages : 230
Book Description
High-Temperature Aqueous Solutions
Author: Roberto Fernandez-PriniPublisher: CRC Press
ISBN: 9780849357602
Category : Science
Languages : en
Pages : 222
Book Description
This book provides a thorough discussion of the thermodynamics of aqueous solutions and presents tools for analyzing and solving scientific and practical problems arising in this area. It also presents methods that can be used to deal with ionic and nonionic aqueous solutions under sub- or supercritical conditions. Illustrations and tables give examples of procedures employed to predict thermodynamic quantities of the solutions, and an appendix summarizing statistical mechanical equations used to describe the systems is also provided. High-Temperature Aqueous Solutions: Thermodynamic Properties contains essential information for physical chemists, geochemists, geophysicists, chemical technicians, and scientists involved in electric power generation.
Molecular Simulation of Activities in Electrolyte Solutions
Author: Maximilian KohnsPublisher:
ISBN: 9783944433226
Category :
Languages : en
Pages :
Book Description
Author: H. Krienke
Author: Ching-Lung Lin