Ab initio molecular dynamics: basic concepts, current trends and novel applications

ME Tuckerman - Journal of Physics: Condensed Matter, 2002 - iopscience.iop.org
The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

Effects of high pressure on molecules

RJ Hemley - Annual Review of Physical Chemistry, 2000 - annualreviews.org
Recent high-pressure studies reveal a wealth of new information about the behavior of
molecular materials subjected to pressures well into the multimegabar range (several …

Nanosecond X-ray diffraction of shock-compressed superionic water ice

M Millot, F Coppari, JR Rygg, A Correa Barrios… - Nature, 2019 - nature.com
Since Bridgman's discovery of five solid water (H2O) ice phases in 1912, studies on the
extraordinary polymorphism of H2O have documented more than seventeen crystalline and …

Advances in the experimental exploration of water's phase diagram

CG Salzmann - The Journal of chemical physics, 2019 - pubs.aip.org
Water's phase diagram displays enormous complexity with currently 17 experimentally
confirmed polymorphs of ice and several more predicted computationally. For almost 120 …

Experimental evidence for superionic water ice using shock compression

M Millot, S Hamel, JR Rygg, PM Celliers, GW Collins… - Nature Physics, 2018 - nature.com
In stark contrast to common ice, I h, water ice at planetary interior conditions has been
predicted to become superionic with fast-diffusing (that is, liquid-like) hydrogen ions moving …

Superionic and metallic states of water and ammonia at giant planet conditions

C Cavazzoni, GL Chiarotti, S Scandolo, E Tosatti… - Science, 1999 - science.org
The phase diagrams of water and ammonia were determined by constant pressure ab initio
molecular dynamic simulations at pressures (30 to 300 gigapascal) and temperatures (300 …

Understanding modern molecular dynamics: Techniques and applications

ME Tuckerman, GJ Martyna - The Journal of Physical Chemistry B, 2000 - ACS Publications
Recent advances in molecular dynamics methodology have made it possible to study
routinely the microscopic details of chemical processes in the condensed phase using high …

Rich proton dynamics and phase behaviours of nanoconfined ices

J Jiang, Y Gao, L Li, Y Liu, W Zhu, C Zhu, JS Francisco… - Nature Physics, 2024 - nature.com
Water confined in nanopores is ubiquitous in geological, planetary and biological
environments and in nanofluidic settings. Understanding the phase behaviour and proton …

[图书][B] Classical and quantum dynamics in condensed phase simulations: Proceedings of the International School of Physics

BJ Berne, G Ciccotti, DF Coker - 1998 - books.google.com
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational
experiment aimed not just at teaching a new generation of students the latest developments …

Compression of ice to 210 gigapascals: Infrared evidence for a symmetric hydrogen-bonded phase

AF Goncharov, VV Struzhkin, MS Somayazulu… - Science, 1996 - science.org
Protonated and deuterated ices (H2O and D2O) compressed to a maximum pressure of 210
gigapascals at 85 to 300 kelvin exhibit a phase transition at 60 gigapascals in H2O ice (70 …