Describing the diffusion of guest molecules inside porous structures
R Krishna - The Journal of Physical Chemistry C, 2009 - ACS Publications
The design and development of many emerging separation and catalytic process
technologies require a proper quantitative description of diffusion of mixtures of guest …
technologies require a proper quantitative description of diffusion of mixtures of guest …
Effect of bubble formation on the dissociation of methane hydrate in water: A molecular dynamics study
We investigate the dissociation of methane hydrate in liquid water using molecular dynamics
simulations. As dissociation of the hydrate proceeds, methane molecules are released into …
simulations. As dissociation of the hydrate proceeds, methane molecules are released into …
On the onset of surface condensation: formation and transition mechanisms of condensation mode
Molecular dynamics simulations have been carried out to investigate the onset of surface
condensation. On surfaces with different wettability, we snapshot different condensation …
condensation. On surfaces with different wettability, we snapshot different condensation …
Phase field theory of heterogeneous crystal nucleation
The phase field approach is used to model heterogeneous crystal nucleation in an
undercooled pure liquid in contact with a foreign wall. We discuss various choices for the …
undercooled pure liquid in contact with a foreign wall. We discuss various choices for the …
Polymorphism, crystal nucleation and growth in the phase-field crystal model in 2D and 3D
We apply a simple dynamical density functional theory, the phase-field crystal (PFC) model
of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and …
of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and …
Guest-free monolayer clathrate and its coexistence with two-dimensional high-density ice
Three-dimensional (3D) gas clathrates are ice-like but distinguished from bulk ices by
containing polyhedral nano-cages to accommodate small gas molecules. Without space …
containing polyhedral nano-cages to accommodate small gas molecules. Without space …
Capillary condensation as a morphological transition
KG Kornev, IK Shingareva, AV Neimark - Advances in colloid and interface …, 2002 - Elsevier
The process of capillary condensation/evaporation in cylindrical pores is considered within
the idea of symmetry breaking. Capillary condensation/evaporation is treated as a …
the idea of symmetry breaking. Capillary condensation/evaporation is treated as a …
Water in nanopores. I. Coexistence curves from Gibbs ensemble Monte Carlo simulations
I Brovchenko, A Geiger, A Oleinikova - The Journal of chemical physics, 2004 - pubs.aip.org
Fluids in confined geometries are presently an area of intense experimental and theoretical
research and numerous computer simulations. Confined fluids are ubiquitous in nature and …
research and numerous computer simulations. Confined fluids are ubiquitous in nature and …
Phase field approach to heterogeneous crystal nucleation in alloys
We extend the phase field model of heterogeneous crystal nucleation developed recently [L.
Gránásy, Phys. Rev. Lett. 98, 035703 (2007)] to binary alloys. Three approaches are …
Gránásy, Phys. Rev. Lett. 98, 035703 (2007)] to binary alloys. Three approaches are …
[HTML][HTML] Molecular dynamics simulation of athermal heterogeneous nucleation of solidification
T Fujinaga, Y Shibuta - Computational Materials Science, 2019 - Elsevier
Athermal heterogeneous nucleation via grain refiners inoculated in undercooled Al melt is
investigated by molecular dynamics (MD) simulations. A thin solid Al layer appears on close …
investigated by molecular dynamics (MD) simulations. A thin solid Al layer appears on close …