Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field
出版年份 2016 全文链接
标题
Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 20, Pages 204509
出版商
AIP Publishing
发表日期
2016-12-01
DOI
10.1063/1.4968045
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
- (2016) A. L. Benavides et al. JOURNAL OF CHEMICAL PHYSICS
- Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility
- (2016) Ivo Nezbeda et al. MOLECULAR PHYSICS
- Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
- (2015) Zoltan Mester et al. JOURNAL OF CHEMICAL PHYSICS
- Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations
- (2015) Zoltan Mester et al. JOURNAL OF CHEMICAL PHYSICS
- Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields
- (2015) Hao Jiang et al. Journal of Chemical Theory and Computation
- Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields
- (2015) Filip Moučka et al. Journal of Chemical Theory and Computation
- Direct Coexistence Methods to Determine the Solubility of Salts in Water from Numerical Simulations. Test Case NaCl
- (2015) Héctor M. Manzanilla-Granados et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular dynamic studies of the solubility of sodium chloride: fast calculations using seed crystalline cluster probe
- (2015) Heather Wiebe et al. MOLECULAR PHYSICS
- Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water
- (2014) Kazuya Kobayashi et al. JOURNAL OF CHEMICAL PHYSICS
- A new polarizable force field for alkali and halide ions
- (2014) Péter T. Kiss et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations
- (2013) Filip Moučka et al. JOURNAL OF CHEMICAL PHYSICS
- A systematic development of a polarizable potential of water
- (2013) Péter T. Kiss et al. JOURNAL OF CHEMICAL PHYSICS
- Determining the phase diagram of water from direct coexistence simulations: The phase diagram of the TIP4P/2005 model revisited
- (2013) M. M. Conde et al. JOURNAL OF CHEMICAL PHYSICS
- Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures
- (2013) Qi-Jun Hong et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular Force Field Development for Aqueous Electrolytes: 1. Incorporating Appropriate Experimental Data and the Inadequacy of Simple Electrolyte Force Fields Based on Lennard-Jones and Point Charge Interactions with Lorentz–Berthelot Rules
- (2013) Filip Moučka et al. Journal of Chemical Theory and Computation
- Solubility of NaCl in water by molecular simulation revisited
- (2012) J. L. Aragones et al. JOURNAL OF CHEMICAL PHYSICS
- Calculation of the melting point of alkali halides by means of computer simulations
- (2012) J. L. Aragones et al. JOURNAL OF CHEMICAL PHYSICS
- The role of ion–water interactions in the solubility of ionic solutions
- (2012) Francisco Noé Mendoza et al. JOURNAL OF MOLECULAR LIQUIDS
- Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl
- (2011) Filip Moučka et al. JOURNAL OF PHYSICAL CHEMISTRY B
- A classical polarizable model for simulations of water and ice
- (2011) Linda Viererblová et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The short range anion-H interaction is the driving force for crystal formation of ions in water
- (2009) José Alejandre et al. JOURNAL OF CHEMICAL PHYSICS
- Rational design of ion force fields based on thermodynamic solvation properties
- (2009) Dominik Horinek et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters
- (2009) In Suk Joung et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
- (2008) In Suk Joung et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Triple points and coexistence properties of the dense phases of water calculated using computer simulation
- (2008) Jose L. F. Abascal et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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