Related papers: Water Phase Diagram from a General-Purpose Atomic …
In this work, we develop a framework for atomistic modeling of electronic polarizability to predict the Raman spectra of hydrogen-bonded clusters and liquids from molecular dynamics (MD) simulations. The total polarizability of the system…
We compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the…
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a…
We describe the phase diagram of amorphous solid water by performing molecular dynamics simulations. Our simulations follow different paths in the phase diagram: isothermal compression/decompression, isochoric cooling/heating and isobaric…
Water's unique anomalies are vital in various applications and biological processes, yet the molecular mechanisms behind these anomalies remain debated, particularly in the metastable liquid phase under supercooling and stretching…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
Using the velocity map imaging technique, we studied and characterized the process of Dissociative Electron Attachment (DEA) in polyatomic molecules like Water, Hydrogen Sulphide, Ammonia, Methane, Formic Acid and Propyl Amine. We present…
We evaluate the free energy of the fluid and crystal phases for the ST2 potential [F.H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974)] with reaction field corrections for the long-range interactions. We estimate the phase…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
The concept of quantum phase transitions (QPT) plays a central role in the description of condensed matter systems. In this contribution, we perform high-quality wavefunction-based simulations to demonstrate the existence of a quantum phase…
By using the diffusion Monte Carlo method, we obtained the full phase diagram of $^3$He on top of graphite preplated with a solid layer of $^4$He. All the $^4$He atoms of the substrate were explicitly considered and allowed to move during…
We consider a model fluid with long-ranged, dispersion interparticle potentials confined between competing parallel walls. One wall is solvophilic and would be completely wet at bulk liquid-gas coexistence while the other is solvophobic and…
We investigate the three-phase coexistence line of ethane (C$_2$H$_6$) hydrate through molecular dynamics simulations using the direct coexistence approach. In this framework, C$_2$H$_6$ sI hydrate, aqueous, and pure guest phases are…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
Water is perhaps the most simulated liquid. Recently three water models have been developed following the adaptive force matching (AFM) method that provides excellent predictions of water properties with only electronic structure…
We present an atomic cluster expansion (ACE) for carbon that improves over available classical and machine learning potentials. The ACE is parameterized from an exhaustive set of important carbon structures at extended volume and energy…
Three-dimensional charge density maps computed by first-principles methods provide information about atom positions and the bonds between them, data which is particularly valuable when trying to understand the properties of point defects,…
Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A key functional property for these applications is the fast crystal…