Uncovering molecular processes in crystal nucleation and growth by using molecular simulation
J Anwar, D Zahn - Angewandte Chemie International Edition, 2011 - Wiley Online Library
Exploring nucleation processes by molecular simulation provides a mechanistic
understanding at the atomic level and also enables kinetic and thermodynamic quantities to …
understanding at the atomic level and also enables kinetic and thermodynamic quantities to …
Promoting ethylene production over a wide potential window on Cu crystallites induced and stabilized via current shock and charge delocalization
Abstract Electrochemical CO2 reduction (CO2RR) in a product-orientated and energy-
efficient manner relies on rational catalyst design guided by mechanistic understandings. In …
efficient manner relies on rational catalyst design guided by mechanistic understandings. In …
Computational techniques at the organic− inorganic interface in biomineralization
Just over ninety years ago, the first edition of D'Arcy Thompson's book On Growth and Form
appeared. 1 Much of it is long out of date, but D'Arcy Thompson makes a point of …
appeared. 1 Much of it is long out of date, but D'Arcy Thompson makes a point of …
Crystal shape engineering
In an industrial crystallization process, crystal shape strongly influences end-product quality
and functionality, as well as downstream processing. In addition, nucleation events, solvent …
and functionality, as well as downstream processing. In addition, nucleation events, solvent …
[HTML][HTML] Improving collective variables: The case of crystallization
Several enhanced sampling methods, such as umbrella sampling or metadynamics, rely on
the identification of an appropriate set of collective variables. Recently two methods have …
the identification of an appropriate set of collective variables. Recently two methods have …
Challenges in molecular simulation of homogeneous ice nucleation
We address the problem of recognition and growth of ice nuclei in simulation of supercooled
bulk water. Bond orientation order parameters based on the spherical harmonics analysis …
bulk water. Bond orientation order parameters based on the spherical harmonics analysis …
A mechanistic view of binary colloidal superlattice formation using DNA-directed interactions
The use of grafted, single-stranded DNA oligomer brushes with engineered sequences to
effect tunable interactions between colloidal particles has now been demonstrated …
effect tunable interactions between colloidal particles has now been demonstrated …
Atomistic insight into the non-classical nucleation mechanism during solidification in Ni
Nucleation is a key step during crystallization, but a complete understanding of the
fundamental atomistic processes remains elusive. We investigate the mechanism of …
fundamental atomistic processes remains elusive. We investigate the mechanism of …
Crystallization in supercooled liquid Cu: Homogeneous nucleation and growth
Homogeneous nucleation and growth during crystallization of supercooled liquid Cu are
investigated with molecular dynamics simulations, and the microstructure is characterized …
investigated with molecular dynamics simulations, and the microstructure is characterized …
Can ordered precursors promote the nucleation of solid solutions?
Crystallization often proceeds through successive stages that lead to a gradual increase in
organization. Using molecular simulation, we determine the nucleation pathway for solid …
organization. Using molecular simulation, we determine the nucleation pathway for solid …