18 citations · 18 across the 7 of their papers we have counts for
7 papers
Structural Origin of Water Heat Capacity Anomaly from Classical and Quantum Simulations
Kam-Tung Chan, Dylan A. Folkner, Zekun Chen +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…
Electrostatic Gating of Ionic Conductance Through Heterogeneous van der Waals Nanopores
Aaron H. Barajas-Aguilar, Matthew Schiel, Ethan Cao +6
Nanofluidic ionic transistors typically require gate voltages above 1 V and operate only at sub millimolar ionic strengths, limiting their biocompatible applications. We demonstrat…
Correlation function metrology for warm dense matter: Recent developments and practical guidelines
Maximilian Peter Böhme, Willow Martin, Hannah Bellenbaum +13
X-ray Thomson scattering (XRTS) has emerged as a valuable diagnostic for matter under extreme conditions, as it captures the intricate many-body physics of the probed sample. Recen…
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…
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…
Nuclear Quantum Effects on the Electronic Structure of Water and Ice
Margaret Berrens, Arpan Kundu, Marcos F. Calegari Andrade +3
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. In s…
Effect of Sodium Chloride Adsorption on the Surface Premelting of Ice
Margaret L. Berrens, Fernanda C. Bononi, Davide Donadio
We characterise the structural properties of the quasi-liquid layer (QLL) at two low-index ice surfaces in the presence of sodium chloride (NaCl) ions by molecular dynamic…