6 papers
Structural Origin of Water Heat Capacity Anomaly from Classical and Quantum Simulations
Kam-Tung Chan, Dylan A. Folkner, Margaret L. Berrens +4
Water isobaric heat capacity is anomalously large under ambient conditions and exhibits a sharp maximum upon supercooling. Using classical and path-integral molecular dynamics with…
Stability and superstructural ordering of alkali-triel-pnictide clathrates ATPn
Frank Cerasoli, Xiaochen Jin, Genevieve Amobi +2
Clathrates are a class of inclusion compounds that offer various useful and surprising phenomena, including superconductivity, thermoelectricity, and the potential for high-density…
Pseudo-grand canonical molecular dynamics via volumetrically controlled osmotic pressure
Blake I. Armstrong, Aaron D. Copeland, Davide Donadio +1
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the comp…
Metastability and Ostwald Step Rule in the Crystallisation of Diamond and Graphite from Molten Carbon
Davide Donadio, Margaret L. Berrens, Wanyu Zhao +2
The crystallisation of carbon from the melt under extreme conditions is highly relevant to earth and planetary science, materials manufacturing, and nuclear fusion research. The th…
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: a First Principles Machine Learning Study
Margaret L. Berrens, Marcos F. Calegari Andrade, John T. Fourkas +2
Understanding the molecular-level structure and dynamics of ice surfaces is crucial for deciphering several chemical, physical, and atmospheric processes. Vibrational sum-frequency…