Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
出版年份 2016 全文链接
标题
Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 12, Pages 124504
出版商
AIP Publishing
发表日期
2016-03-24
DOI
10.1063/1.4943780
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。- Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl
- (2016) William R. Smith et al. FLUID PHASE EQUILIBRIA
- 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
- Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology
- (2015) Vasileios K. Michalis 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
- Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering
- (2015) Miriam Kohagen et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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 Dynamics Simulation of NaCl Dissolution
- (2015) Gabriele Lanaro et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates
- (2015) Nils E. R. Zimmermann et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Molecular dynamic studies of the solubility of sodium chloride: fast calculations using seed crystalline cluster probe
- (2015) Heather Wiebe et al. MOLECULAR PHYSICS
- Molecular dispersion energy parameters for alkali and halide ions in aqueous solution
- (2014) S. Reiser et al. JOURNAL OF CHEMICAL 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
- Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system
- (2014) Gustavo A. Orozco et al. JOURNAL OF CHEMICAL PHYSICS
- Structure and transport of aqueous electrolytes: From simple halides to radionuclide ions
- (2014) Remco Hartkamp et al. JOURNAL OF CHEMICAL PHYSICS
- A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions
- (2014) Z. R. Kann 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
- Computer Simulation Study of the Structure of LiCl Aqueous Solutions: Test of Non-Standard Mixing Rules in the Ion Interaction
- (2014) Juan L. Aragones et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- On fluid-solid direct coexistence simulations: The pseudo-hard sphere model
- (2013) Jorge R. Espinosa 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
- Free energy calculations for molecular solids using GROMACS
- (2013) J. L. Aragones 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
- Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests
- (2013) Filip Moučka 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
- How Crystals Nucleate and Grow in Aqueous NaCl Solution
- (2013) Debashree Chakraborty et al. Journal of Physical Chemistry Letters
- Solubility of NaCl in water by molecular simulation revisited
- (2012) J. L. Aragones et al. JOURNAL OF CHEMICAL PHYSICS
- Erratum: “A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols” [J. Chem. Phys. 133, 124504 (2010)]
- (2012) Andrew S. Paluch et al. JOURNAL OF CHEMICAL PHYSICS
- A set of molecular models for alkali and halide ions in aqueous solution
- (2012) Stephan Deublein et al. JOURNAL OF CHEMICAL PHYSICS
- Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS
- (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
- Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules
- (2012) Maria Fyta 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. 3. Alkali-Halide Salts and Their Mixtures in Water and in Hydrochloric Acid
- (2012) Filip Moučka et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Self-Diffusion and Viscosity in Electrolyte Solutions
- (2012) Jun Soo Kim et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation
- (2011) Jamshed Anwar et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water
- (2011) Maria M. Reif et al. JOURNAL OF CHEMICAL PHYSICS
- A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides
- (2011) Moon Bae Gee et al. Journal of Chemical Theory and Computation
- Structural Properties of High and Low Density Water in a Supercooled Aqueous Solution of Salt
- (2011) D. Corradini et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- Simulating water with rigid non-polarizable models: a general perspective
- (2011) Carlos Vega et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Melting point and phase diagram of methanol as obtained from computer simulations of the OPLS model
- (2010) D. Gonzalez Salgado et al. JOURNAL OF CHEMICAL PHYSICS
- The nonmonotonic concentration dependence of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations
- (2010) Julianna Vincze et al. JOURNAL OF CHEMICAL PHYSICS
- Determining the three-phase coexistence line in methane hydrates using computer simulations
- (2010) M. M. Conde et al. JOURNAL OF CHEMICAL PHYSICS
- The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry
- (2010) Eva G. Noya et al. JOURNAL OF CHEMICAL PHYSICS
- A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols
- (2010) Andrew S. Paluch et al. JOURNAL OF CHEMICAL PHYSICS
- Coarse-grained ions without charges: Reproducing the solvation structure of NaCl in water using short-ranged potentials
- (2009) Robert C. DeMille et al. JOURNAL OF 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
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- (2009) In Suk Joung et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2008) E. G. Noya et al. JOURNAL OF CHEMICAL PHYSICS
- Determination of the melting point of hard spheres from direct coexistence simulation methods
- (2008) Eva G. Noya et al. JOURNAL OF CHEMICAL PHYSICS
- 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
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