Related papers: Water Phase Diagram from a General-Purpose Atomic …
Phase diagrams are integral to the application and interpretation of materials thermodynamics, and none is more ubiquitous than the common Temperature-Pressure diagram of water and its many icy phases. Inspired by recent advances in…
The emergence of a special type of fluid-like behavior at large scales in one-dimensional (1d) quantum integrable systems, theoretically predicted in 2016, is established experimentally, by monitoring the time evolution of the in situ…
We present a novel method for the accurate numerical determination of the phase behavior of fluid mixtures having large particle size asymmetries. By incorporating the recently developed geometric cluster algorithm within a restricted Gibbs…
Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential is studied. It is shown that if the pair potential allows for a discontinuous reduction of the…
We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
Many model potential energy surfaces (PESs) have been reported for water; however, none are strictly from "first principles". Here we report such a potential, based on a many-body representation at the CCSD(T) level of theory up to the…
There has been an increasing interest in atom probe tomography (APT) to characterise hydrated and biological materials. A major benefit of APT compared to microscopy techniques more commonly used in biology is its combination of outstanding…
A microscopic model able to describe simultaneously the dynamic viscosity and the self-diffusion coefficient of fluids is presented. This model is shown to emerge from the introduction of fractional calculus in a usual model of condensed…
One of the major obstacles to accurately model the interstellar chemistry is an inadequate knowledge about the binding energy (BE) of interstellar species with dust grains. In denser region of molecular cloud, where very complex chemistry…
Water plays a significant role in various physicochemical and biological processes. Understanding and identifying water phases in various systems such as bulk, interface, and confined water is crucial in improving and engineering…
Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated…
Phase separation can drive spatial organization of multicomponent mixtures. For instance in developing animal embryos, effective phase separation descriptions have been used to account for the spatial organization of different tissue types.…
Phase diagrams are essential tools of the materials scientist, showing which phases are at equilibrium under a set of applied thermodynamic conditions. Essentially all phase diagrams today are two dimensional, typically constructed with…
Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…
Several computer simulation studies of aqueous dimethylsulfoxyde with different force field models, and conducted by different authors, point out to an anomalous depressing of second and third neighbour correlations of the water-water…
The aim of this note is to derive the mixed-phase version of the moist-air entropy potential temperature $\theta_s$ derived in Marquet (2011). This mixed-phase version is suitable to describe parcels where liquid water and ice are allowed…
The electrified solid-liquid interface plays an essential role in many renewable energy-related applications, including hydrogen production and utilization. Limitations in computational modelling of the electrified solid-liquid interface…
A new technique for on-line high resolution isotopic analysis of liquid water, tailored for ice core studies is presented. We built an interface between a Wavelength Scanned Cavity Ring Down Spectrometer (WS-CRDS) purchased from Picarro…