Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations

GC Sosso, J Chen, SJ Cox, M Fitzner… - Chemical …, 2016 - ACS Publications
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …

Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview

H Emmerich, H Löwen, R Wittkowski, T Gruhn… - Advances in …, 2012 - Taylor & Francis
Here, we review the basic concepts and applications of the phase-field-crystal (PFC)
method, which is one of the latest simulation methodologies in materials science for …

Crystal shape engineering

MA Lovette, AR Browning, DW Griffin… - Industrial & …, 2008 - ACS Publications
In an industrial crystallization process, crystal shape strongly influences end-product quality
and functionality, as well as downstream processing. In addition, nucleation events, solvent …

[HTML][HTML] Phase-field modeling of crystal nucleation in undercooled liquids–A review

L Gránásy, GI Tóth, JA Warren, F Podmaniczky… - Progress in Materials …, 2019 - Elsevier
We review how phase-field models contributed to the understanding of various aspects of
crystal nucleation, including homogeneous and heterogeneous processes, and their role in …

The statistical mechanics of dynamic pathways to self-assembly

S Whitelam, RL Jack - Annual review of physical chemistry, 2015 - annualreviews.org
This review describes some important physical characteristics of the pathways (ie,
dynamical processes) by which molecular, nanoscale, and micrometer-scale self-assembly …

A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes

C Nieto-Draghi, G Fayet, B Creton, X Rozanska… - Chemical …, 2015 - ACS Publications
The REACH regulation (recent EU regulation for “Registration, Evaluation, Authorization,
and Restriction of Chemicals”) entered its product-recording phase after December 2008. 1 …

[HTML][HTML] The seven deadly sins: When computing crystal nucleation rates, the devil is in the details

KE Blow, D Quigley, GC Sosso - The Journal of Chemical Physics, 2021 - pubs.aip.org
The formation of crystals has proven to be one of the most challenging phase
transformations to quantitatively model—let alone to actually understand—be it by means of …

Crystal nucleation as the ordering of multiple order parameters

J Russo, H Tanaka - The Journal of Chemical Physics, 2016 - pubs.aip.org
Nucleation is an activated process in which the system has to overcome a free energy
barrier in order for a first-order phase transition between the metastable and the stable …

Multistep nucleation of anisotropic molecules

KZ Takahashi, T Aoyagi, J Fukuda - Nature communications, 2021 - nature.com
Phase transition of anisotropic materials is ubiquitously observed in physics, biology,
materials science, and engineering. Nevertheless, how anisotropy of constituent molecules …

Morphology selection kinetics of crystallization in a sphere

Y Chen, Z Yao, S Tang, H Tong, T Yanagishima… - Nature Physics, 2021 - nature.com
Crystallization under geometrical confinement is of fundamental importance in condensed
matter physics, biophysics and material science. Even the influence of the simplest …