Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleation
暂无分享,去创建一个
[1] J. Delhommelle,et al. Free energy calculations along entropic pathways. III. Nucleation of capillary bridges and bubbles , 2017, 2108.10383.
[2] J. Delhommelle,et al. Free energy calculations along entropic pathways. II. Droplet nucleation in binary mixtures. , 2016, The Journal of chemical physics.
[3] J. Delhommelle,et al. Free energy calculations along entropic pathways. I. Homogeneous vapor-liquid nucleation for atomic and molecular systems. , 2016, The Journal of chemical physics.
[4] J. Delhommelle,et al. Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. V. Impact of an electric field on the thermodynamic properties and ideality contours of water. , 2016, The Journal of chemical physics.
[5] S. Toxvaerd. Nucleation and droplet growth from supersaturated vapor at temperatures below the triple point temperature. , 2016, The Journal of chemical physics.
[6] J. Delhommelle,et al. Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. IV. Performance of many-body force fields and tight-binding schemes for the fluid phases of silicon. , 2016, The Journal of chemical physics.
[7] Shu Yang,et al. Spatially Selective Nucleation and Growth of Water Droplets on Hierarchically Patterned Polymer Surfaces , 2016, Advanced materials.
[8] T. Urbič,et al. The hydrophobic effect in a simple isotropic water-like model: Monte Carlo study. , 2014, The Journal of chemical physics.
[9] J. Delhommelle,et al. Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties. , 2014, The Journal of chemical physics.
[10] M. Shell,et al. Length-scale crossover of the hydrophobic interaction in a coarse-grained water model. , 2013, Physical review. E, Statistical, nonlinear, and soft matter physics.
[11] T. Urbič,et al. Core-softened fluids as a model for water and the hydrophobic effect. , 2013, The Journal of chemical physics.
[12] G. Hummer,et al. Entropy of single-file water in (6,6) carbon nanotubes. , 2012, The Journal of chemical physics.
[13] J. Delhommelle,et al. Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. II. Adsorption of atomic and molecular fluids in a porous material. , 2012, The Journal of chemical physics.
[14] Jerome Delhommelle,et al. Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. I. Thermodynamic properties in the bulk and at the liquid-vapor phase boundary. , 2012, The Journal of chemical physics.
[15] C. Chakravarty,et al. Core-softened fluids, water-like anomalies, and the liquid-liquid critical points. , 2011, The Journal of chemical physics.
[16] H. Stanley,et al. Waterlike glass polyamorphism in a monoatomic isotropic Jagla model. , 2011, The Journal of chemical physics.
[17] Swapan K. Ghosh,et al. Homogeneous nucleation in vapor-liquid phase transition of Lennard-Jones fluids: a density functional theory approach. , 2011, The Journal of chemical physics.
[18] M. McGrath,et al. Vapor-liquid nucleation of argon: exploration of various intermolecular potentials. , 2010, The Journal of chemical physics.
[19] B. N. Hale,et al. Scaled vapor-to-liquid nucleation in a Lennard-Jones system. , 2010, Physical review letters.
[20] C. Chakravarty,et al. Relationship between structure, entropy, and diffusivity in water and water-like liquids. , 2010, The journal of physical chemistry. B.
[21] G. Franzese,et al. Softness dependence of the anomalies for the continuous shouldered well potential. , 2010, The Journal of chemical physics.
[22] Martin Horsch,et al. Grand canonical steady-state simulation of nucleation. , 2009, The Journal of chemical physics.
[23] G. Malescio,et al. Anomalous phase behavior of a soft-repulsive potential with a strictly monotonic force. , 2009, Physical review. E, Statistical, nonlinear, and soft matter physics.
[24] Thomas M Truskett,et al. Composition and concentration anomalies for structure and dynamics of Gaussian-core mixtures. , 2009, The Journal of chemical physics.
[25] K. Binder,et al. Simulation of vapor-liquid coexistence in finite volumes: a method to compute the surface free energy of droplets. , 2009, Physical review. E, Statistical, nonlinear, and soft matter physics.
[26] Y. Duda,et al. Microscopic structure and thermodynamics of a core-softened model fluid: insights from grand canonical Monte Carlo simulations and integral equations theory. , 2009, The Journal of chemical physics.
[27] M. Barbosa,et al. An ubiquitous mechanism for water-like anomalies , 2008, 0804.2287.
[28] Yu. D. Fomin,et al. Waterlike thermodynamic anomalies in a repulsive-shoulder potential system. , 2008, Physical review. E, Statistical, nonlinear, and soft matter physics.
[29] H. Eugene Stanley,et al. Dynamics and thermodynamics of water , 2008 .
[30] M. Barbosa,et al. Waterlike hierarchy of anomalies in a continuous spherical shouldered potential. , 2007, The Journal of chemical physics.
[31] G. Franzese. Differences between discontinuous and continuous soft-core attractive potentials: The appearance of density anomaly , 2007, cond-mat/0703681.
[32] M. McCready,et al. Comparison of heterogeneous and homogeneous bubble nucleation using molecular simulations , 2007 .
[33] T. Kraska. Molecular-dynamics simulation of argon nucleation from supersaturated vapor in the NVE ensemble. , 2006, The Journal of chemical physics.
[34] H. Stanley,et al. Family of tunable spherically symmetric potentials that span the range from hard spheres to waterlike behavior. , 2006, Physical review. E, Statistical, nonlinear, and soft matter physics.
[35] N. Lümmen,et al. Homogeneous nucleation of iron from supersaturated vapor investigated by molecular dynamics simulation , 2005 .
[36] S. Yoo,et al. Monte Carlo simulation of homogeneous binary vapor–liquid nucleation: Mutual enhancement of nucleation in a partially miscible system , 2001 .
[37] X. Zeng,et al. Formation free energy of clusters in vapor-liquid nucleation: A Monte Carlo simulation study , 1999 .
[38] Daan Frenkel,et al. Computer simulation study of gas–liquid nucleation in a Lennard-Jones system , 1998 .
[39] McGraw,et al. Scaling properties of the critical nucleus in classical and molecular-based theories of vapor-liquid nucleation. , 1996, Physical review letters.
[40] V. Talanquer,et al. Density Functional Analysis of Phenomenological Theories of Gas-Liquid Nucleation , 1995 .
[41] D. Corti,et al. A computational study of metastability in vapor—liquid equilibrium , 1994 .
[42] D. Oxtoby,et al. A general relation between the nucleation work and the size of the nucleus in multicomponent nucleation , 1994 .
[43] V. Talanquer,et al. Dynamical density functional theory of gas-liquid nucleation , 1994 .