Overview: Understanding nucleation phenomena from simulations of lattice gas models

K Binder, P Virnau - The Journal of chemical physics, 2016 - pubs.aip.org
Monte Carlo simulations of homogeneous and heterogeneous nucleation in Ising/lattice gas
models are reviewed with an emphasis on the general insight gained on the mechanisms by …

Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension

D Richard, T Speck - The Journal of chemical physics, 2018 - pubs.aip.org
Combining three numerical methods (forward flux sampling, seeding of droplets, and finite-
size droplets), we probe the crystallization of hard spheres over the full range from close to …

The phase coexistence method to obtain surface free energies and nucleation barriers: a brief review

P Koß, A Statt, P Virnau, K Binder - Molecular Physics, 2018 - Taylor & Francis
ABSTRACT A recently developed method where one analyses the finite size effects
associated with liquid–solid phase equilibria including vapour–crystal coexistence is briefly …

[HTML][HTML] Alternating one-phase and two-phase crystallization mechanisms in octahedral patchy colloids

A Garaizar, T Higginbotham… - The Journal of …, 2022 - pubs.aip.org
Colloidal systems possess unique features to investigate the governing principles behind
liquid-to-solid transitions. The phase diagram and crystallization landscape of colloidal …

Bridging and depletion mechanisms in colloid-colloid effective interactions: A reentrant phase diagram

R Fantoni, A Giacometti, A Santos - The Journal of chemical physics, 2015 - pubs.aip.org
A general class of nonadditive sticky-hard-sphere binary mixtures, where small and large
spheres represent the solvent and the solute, respectively, is introduced. The solute-solute …

Free-energy barriers for crystal nucleation from fluid phases

P Koß, A Statt, P Virnau, K Binder - Physical Review E, 2017 - APS
Monte Carlo simulations of crystal nuclei coexisting with the fluid phase in thermal
equilibrium in finite volumes are presented and analyzed, for fluid densities from dense …

Chemical potential and thermodynamic properties of self-assembled monolayers: a method of external fields in a Monte Carlo simulation

EA Ustinov, VA Gorbunov… - The Journal of Physical …, 2020 - ACS Publications
This study presents a method of external fields to determine thermodynamic characteristics
of rigid crystalline phases in the framework of a kinetic Monte Carlo algorithm. The method is …

From simulation to thermodynamics of orientational transitions in molecular layers: Nitrogen contact layer on solids

E Ustinov, V Gorbunov, S Akimenko - The Journal of Physical …, 2018 - ACS Publications
Orientational ordering is a well-known feature of polyatomic molecules in contact layers on
solid surfaces. The majority of reported results refer to systems significantly depended on …

Quantum scattering by nonspherical objects

PM Krassovitskiy, FM Pen'kov - Bulletin of the Russian Academy of …, 2017 - Springer
The problem of scattering by spherically asymmetric potentials is considered where angular
momentum not only ceases to be a conserved quantity but is also not a convenient basis for …

A fundamental measure density functional for fluid and crystal phases of the Asakura–Oosawa model

M Mortazavifar, M Oettel - Journal of Physics: Condensed Matter, 2016 - iopscience.iop.org
We investigate a density functional for the Asakura–Oosawa model of colloid-polymer
mixtures, describing both fluid and crystal phases. It is derived by linearizing the two …