Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions

Perspective: Surface freezing in water: A nexus of experiments and simulations

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Computational investigation of surface freezing in a molecular model of water

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Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

(2016) Gabriele C. Sosso et al.   CHEMICAL REVIEWS

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

On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures

(2016) J. R. Espinosa et al.   JOURNAL OF CHEMICAL PHYSICS

Birth of NaCl Crystals: Insights from Molecular Simulations

(2016) G. Lanaro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Heterogeneous Ice Nucleation Controlled by the Coupling of Surface Crystallinity and Surface Hydrophilicity

(2016) Yuanfei Bi et al.   Journal of Physical Chemistry C

Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility

(2016) Ivo Nezbeda et al.   MOLECULAR PHYSICS

Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger–Weber model fluids in bulk and free-standing thin films

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Nucleation pathway and kinetics of phase-separating active Brownian particles

(2016) David Richard et al.   Soft Matter

Simultaneous estimation of free energies and rates using forward flux sampling and mean first passage times

(2015) Vikram Thapar 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

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

Direct calculation of ice homogeneous nucleation rate for a molecular model of water

(2015) Amir Haji-Akbari et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system

(2014) Gustavo A. Orozco et al.   JOURNAL OF CHEMICAL PHYSICS

Probing Methane Hydrate Nucleation through the Forward Flux Sampling Method

(2014) Yuanfei Bi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Metastability Limit for the Nucleation of NaCl Crystals in Confinement

(2014) Julie Desarnaud et al.   Journal of Physical Chemistry Letters

Evidence that crystal nucleation in aqueous NaCl solution Occurs by the two-step mechanism

(2013) Debashree Chakraborty et al.   CHEMICAL PHYSICS LETTERS

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Transient Polymorphism in NaCl

(2013) Federico Giberti 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

Chemical treatment technologies for waste-water recycling—an overview

(2012) Vinod Kumar Gupta et al.   RSC Advances

Pharmaceutical Crystallization

(2011) Jie Chen et al.   CRYSTAL GROWTH & DESIGN

Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling, and forward flux sampling: A comparison of simulation techniques

(2010) L. Filion 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

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Forward flux sampling for rare event simulations

(2009) Rosalind J Allen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Surface-induced crystallization in supercooled tetrahedral liquids

(2009) Tianshu Li et al.   NATURE MATERIALS