The Experts below are selected from a list of 213 Experts worldwide ranked by ideXlab platform

Jurgen Horbach - One of the best experts on this subject based on the ideXlab platform.

  • crystal growth kinetics in lennard jones and weeks chandler andersen systems along the solid liquid Coexistence Line
    Journal of Chemical Physics, 2015
    Co-Authors: Ronald Benjamin, Jurgen Horbach
    Abstract:

    Kinetics of crystal-growth is investigated along the solid-liquid Coexistence Line for the (100), (110), and (111) orientations of the Lennard-Jones (LJ) and Weeks-Chandler-Andersen (WCA) fcc crystal-liquid interface, using non-equilibrium molecular dynamics simulations. A slowing down of the growth kinetics along the Coexistence Line is observed, which is due to the decrease of the melting enthalpy with increasing Coexistence temperature and pressure. Other quantities such as the melting pressure and liquid self-diffusion coefficient have a comparatively lesser impact on the kinetic growth coefficient. Growth kinetics of the LJ and WCA potentials become similar at large values of the melting temperature and pressure, when both resemble a purely repulsive soft-sphere potential. Classical models of crystallization from the melt are in reasonable qualitative agreement with our simulation data. Finally, several one-phase empirical melting/freezing rules are studied with respect to their validity along the Coexistence Line.

  • crystal growth kinetics in lennard jones and weeks chandler andersen systems along the solid liquid Coexistence Line
    arXiv: Statistical Mechanics, 2015
    Co-Authors: Ronald Benjamin, Jurgen Horbach
    Abstract:

    Kinetics of crystal-growth is investigated along the solid-liquid Coexistence Line for the (100), (110) and (111) orientations of the Lennard-Jones and Weeks-Chandler-Andersen fcc crystal-liquid interface, using non-equilibrium molecular dynamics simulations. A slowing down of the growth kinetics along the Coexistence Line is observed, which is mostly a temperature effect, with other quantities such as the melting pressure and liquid self-diffusion coefficient having a negligible impact. The growth kinetics of the two potentials become similar at large values of the melting temperature and pressure, when both resemble a purely repulsive soft-sphere potential. Classical models of crystallization from the melt are in reasonable qualitative agreement with our simulation data. Finally, several one-phase empirical melting/freezing rules are studied with respect to their validity along the Coexistence Line.

  • grand canonical monte carlo simulation of a model colloid polymer mixture Coexistence Line critical behavior and interfacial tension
    Journal of Chemical Physics, 2004
    Co-Authors: R L C Vink, Jurgen Horbach
    Abstract:

    Grand canonical Monte Carlo simulations are used to study phase separation in a simple colloid–polymer model, the so-called Asakura–Oosawa model. To overcome the problem of small acceptance rates of the grand-canonical moves, cluster moves are introduced. Successive umbrella sampling, recently introduced by Virnau and Muller [J. Chem. Phys. 120, 10925 (2004)], is used to access the phase-separated regime. The unmixing binodal and the interfacial tension are measured and compared to theoretical predictions. By means of finite-size scaling, the behavior close to the critical point is also investigated. Close to criticality, we observe substantial deviations from mean-field behavior.

Mark Asta - One of the best experts on this subject based on the ideXlab platform.

  • determination of the solid liquid interfacial free energy along a Coexistence Line by gibbs cahn integration
    Journal of Chemical Physics, 2009
    Co-Authors: Brian B Laird, Ruslan L Davidchack, Yang Yang, Mark Asta
    Abstract:

    We calculate the solid-liquid interfacial free energy γsl for the Lennard-Jones (LJ) system at several points along the pressure-temperature Coexistence curve using molecular-dynamics simulation and Gibbs–Cahn integration. This method uses the excess interfacial energy (e) and stress (τ) along the Coexistence curve to determine a differential equation for γsl as a function of temperature. Given the values of γsl for the (100), (110), and (111) LJ interfaces at the triple-point temperature (T∗=kT/ϵ=0.618), previously obtained using the cleaving method by Davidchack and Laird [J. Chem. Phys. 118, 7657 (2003)], this differential equation can be integrated to obtain γsl for these interfaces at higher Coexistence temperatures. Our values for γsl calculated in this way at T∗=1.0 and 1.5 are in good agreement with those determined previously by cleaving, but were obtained with significantly less computational effort than required by either the cleaving method or the capillary fluctuation method of Hoyt, Asta, an...

  • determination of the solid liquid interfacial free energy along a Coexistence Line by gibbs cahn integration
    Journal of Chemical Physics, 2009
    Co-Authors: Brian B Laird, Ruslan L Davidchack, Yang Yang, Mark Asta
    Abstract:

    We calculate the solid-liquid interfacial free energy gamma(sl) for the Lennard-Jones (LJ) system at several points along the pressure-temperature Coexistence curve using molecular-dynamics simulation and Gibbs-Cahn integration. This method uses the excess interfacial energy (e) and stress (tau) along the Coexistence curve to determine a differential equation for gamma(sl) as a function of temperature. Given the values of gamma(sl) for the (100), (110), and (111) LJ interfaces at the triple-point temperature (T( *)=kT/varepsilon=0.618), previously obtained using the cleaving method by Davidchack and Laird [J. Chem. Phys. 118, 7657 (2003)], this differential equation can be integrated to obtain gamma(sl) for these interfaces at higher Coexistence temperatures. Our values for gamma(sl) calculated in this way at T( *)=1.0 and 1.5 are in good agreement with those determined previously by cleaving, but were obtained with significantly less computational effort than required by either the cleaving method or the capillary fluctuation method of Hoyt, Asta, and Karma [Phys. Rev. Lett. 86, 5530 (2001)]. In addition, the orientational anisotropy in the excess interface energy, stress and entropy, calculated using the conventional Gibbs dividing surface, are seen to be significantly larger than the relatively small anisotropies in gamma(sl) itself.

Brian B Laird - One of the best experts on this subject based on the ideXlab platform.

  • determination of the solid liquid interfacial free energy along a Coexistence Line by gibbs cahn integration
    Journal of Chemical Physics, 2009
    Co-Authors: Brian B Laird, Ruslan L Davidchack, Yang Yang, Mark Asta
    Abstract:

    We calculate the solid-liquid interfacial free energy γsl for the Lennard-Jones (LJ) system at several points along the pressure-temperature Coexistence curve using molecular-dynamics simulation and Gibbs–Cahn integration. This method uses the excess interfacial energy (e) and stress (τ) along the Coexistence curve to determine a differential equation for γsl as a function of temperature. Given the values of γsl for the (100), (110), and (111) LJ interfaces at the triple-point temperature (T∗=kT/ϵ=0.618), previously obtained using the cleaving method by Davidchack and Laird [J. Chem. Phys. 118, 7657 (2003)], this differential equation can be integrated to obtain γsl for these interfaces at higher Coexistence temperatures. Our values for γsl calculated in this way at T∗=1.0 and 1.5 are in good agreement with those determined previously by cleaving, but were obtained with significantly less computational effort than required by either the cleaving method or the capillary fluctuation method of Hoyt, Asta, an...

  • determination of the solid liquid interfacial free energy along a Coexistence Line by gibbs cahn integration
    Journal of Chemical Physics, 2009
    Co-Authors: Brian B Laird, Ruslan L Davidchack, Yang Yang, Mark Asta
    Abstract:

    We calculate the solid-liquid interfacial free energy gamma(sl) for the Lennard-Jones (LJ) system at several points along the pressure-temperature Coexistence curve using molecular-dynamics simulation and Gibbs-Cahn integration. This method uses the excess interfacial energy (e) and stress (tau) along the Coexistence curve to determine a differential equation for gamma(sl) as a function of temperature. Given the values of gamma(sl) for the (100), (110), and (111) LJ interfaces at the triple-point temperature (T( *)=kT/varepsilon=0.618), previously obtained using the cleaving method by Davidchack and Laird [J. Chem. Phys. 118, 7657 (2003)], this differential equation can be integrated to obtain gamma(sl) for these interfaces at higher Coexistence temperatures. Our values for gamma(sl) calculated in this way at T( *)=1.0 and 1.5 are in good agreement with those determined previously by cleaving, but were obtained with significantly less computational effort than required by either the cleaving method or the capillary fluctuation method of Hoyt, Asta, and Karma [Phys. Rev. Lett. 86, 5530 (2001)]. In addition, the orientational anisotropy in the excess interface energy, stress and entropy, calculated using the conventional Gibbs dividing surface, are seen to be significantly larger than the relatively small anisotropies in gamma(sl) itself.

Ronald Benjamin - One of the best experts on this subject based on the ideXlab platform.

  • crystal growth kinetics in lennard jones and weeks chandler andersen systems along the solid liquid Coexistence Line
    Journal of Chemical Physics, 2015
    Co-Authors: Ronald Benjamin, Jurgen Horbach
    Abstract:

    Kinetics of crystal-growth is investigated along the solid-liquid Coexistence Line for the (100), (110), and (111) orientations of the Lennard-Jones (LJ) and Weeks-Chandler-Andersen (WCA) fcc crystal-liquid interface, using non-equilibrium molecular dynamics simulations. A slowing down of the growth kinetics along the Coexistence Line is observed, which is due to the decrease of the melting enthalpy with increasing Coexistence temperature and pressure. Other quantities such as the melting pressure and liquid self-diffusion coefficient have a comparatively lesser impact on the kinetic growth coefficient. Growth kinetics of the LJ and WCA potentials become similar at large values of the melting temperature and pressure, when both resemble a purely repulsive soft-sphere potential. Classical models of crystallization from the melt are in reasonable qualitative agreement with our simulation data. Finally, several one-phase empirical melting/freezing rules are studied with respect to their validity along the Coexistence Line.

  • crystal growth kinetics in lennard jones and weeks chandler andersen systems along the solid liquid Coexistence Line
    arXiv: Statistical Mechanics, 2015
    Co-Authors: Ronald Benjamin, Jurgen Horbach
    Abstract:

    Kinetics of crystal-growth is investigated along the solid-liquid Coexistence Line for the (100), (110) and (111) orientations of the Lennard-Jones and Weeks-Chandler-Andersen fcc crystal-liquid interface, using non-equilibrium molecular dynamics simulations. A slowing down of the growth kinetics along the Coexistence Line is observed, which is mostly a temperature effect, with other quantities such as the melting pressure and liquid self-diffusion coefficient having a negligible impact. The growth kinetics of the two potentials become similar at large values of the melting temperature and pressure, when both resemble a purely repulsive soft-sphere potential. Classical models of crystallization from the melt are in reasonable qualitative agreement with our simulation data. Finally, several one-phase empirical melting/freezing rules are studied with respect to their validity along the Coexistence Line.

Ruslan L Davidchack - One of the best experts on this subject based on the ideXlab platform.

  • determination of the solid liquid interfacial free energy along a Coexistence Line by gibbs cahn integration
    Journal of Chemical Physics, 2009
    Co-Authors: Brian B Laird, Ruslan L Davidchack, Yang Yang, Mark Asta
    Abstract:

    We calculate the solid-liquid interfacial free energy γsl for the Lennard-Jones (LJ) system at several points along the pressure-temperature Coexistence curve using molecular-dynamics simulation and Gibbs–Cahn integration. This method uses the excess interfacial energy (e) and stress (τ) along the Coexistence curve to determine a differential equation for γsl as a function of temperature. Given the values of γsl for the (100), (110), and (111) LJ interfaces at the triple-point temperature (T∗=kT/ϵ=0.618), previously obtained using the cleaving method by Davidchack and Laird [J. Chem. Phys. 118, 7657 (2003)], this differential equation can be integrated to obtain γsl for these interfaces at higher Coexistence temperatures. Our values for γsl calculated in this way at T∗=1.0 and 1.5 are in good agreement with those determined previously by cleaving, but were obtained with significantly less computational effort than required by either the cleaving method or the capillary fluctuation method of Hoyt, Asta, an...

  • determination of the solid liquid interfacial free energy along a Coexistence Line by gibbs cahn integration
    Journal of Chemical Physics, 2009
    Co-Authors: Brian B Laird, Ruslan L Davidchack, Yang Yang, Mark Asta
    Abstract:

    We calculate the solid-liquid interfacial free energy gamma(sl) for the Lennard-Jones (LJ) system at several points along the pressure-temperature Coexistence curve using molecular-dynamics simulation and Gibbs-Cahn integration. This method uses the excess interfacial energy (e) and stress (tau) along the Coexistence curve to determine a differential equation for gamma(sl) as a function of temperature. Given the values of gamma(sl) for the (100), (110), and (111) LJ interfaces at the triple-point temperature (T( *)=kT/varepsilon=0.618), previously obtained using the cleaving method by Davidchack and Laird [J. Chem. Phys. 118, 7657 (2003)], this differential equation can be integrated to obtain gamma(sl) for these interfaces at higher Coexistence temperatures. Our values for gamma(sl) calculated in this way at T( *)=1.0 and 1.5 are in good agreement with those determined previously by cleaving, but were obtained with significantly less computational effort than required by either the cleaving method or the capillary fluctuation method of Hoyt, Asta, and Karma [Phys. Rev. Lett. 86, 5530 (2001)]. In addition, the orientational anisotropy in the excess interface energy, stress and entropy, calculated using the conventional Gibbs dividing surface, are seen to be significantly larger than the relatively small anisotropies in gamma(sl) itself.