Related papers: Water Phase Diagram from a General-Purpose Atomic …
Phase separation routinely occurs in both living and synthetic systems. These phases are often complex and distinguished by features including crystallinity, nematic order, and a host of other nonconserved order parameters. For systems at…
By the Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid…
The available potential energy (APE) of a fluid can be defined locally in space, providing useful insights into both the energetics and dynamics of stratified flows ranging from three-dimensional turbulence to planetary scale circulations.…
We present a physical formulation, and a numerical algorithm, based on a class of general order parameters for simulating the motion of a mixture of $N$ ($N\geqslant 2$) immiscible incompressible fluids with given densities, dynamic…
Controversy exists regarding the possible existence of a transition between the liquid and glassy states of water. Here we use experimental measurements of the entropy, specific heat, and enthalpy of both liquid and glassy water to…
In a previous study (Comp. Phys. Com.(2005) Vol.169, 139-143), we clarified the dependence of the phase structure on the hydrophilicity of an amphiphilic molecule by varying the interaction potential between the hydrophilic molecule and…
Understanding the process of multiphase fluid flow through porous media is crucial for many climate change mitigation technologies, including CO$_2$ geological storage, hydrogen storage, and fuel cells. However, current numerical models are…
The recently observed temperature-dependent quasiphase transition of the single-file water chain confined within a carbon nanotube in experiments has been validated by the simple lattice theory and molecular dynamics simulations. It has…
Turbulent mixing exerts a significant influence on many physical processes in the ocean. In a stably stratified Boussinesq fluid, this irreversible mixing describes the conversion of available potential energy (APE) to background potential…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer…
We propose a method of describing a phase transition in a cell fluid model with pair interaction potential that includes repulsive and attractive parts. An exact representation of the grand partition function of this model is obtained in…
The plasma-liquid interaction is an important issue in plasma technology. The simulation of discharge in spherical bubbles in the water that produced plasma-activated water (PAW) is investigated using finite element methods (FEM) for a…
Modern materials are often synthesized or operated in complex chemical environments, where there can be numerous elemental species, competing phases, and reaction pathways. When analyzing reactions using the Gibbs free energy, which has a…
Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its…
Recent observations of the HDO/H$_2$O ratio toward protostars in isolated and clustered environments show an apparent dichotomy, where isolated sources show higher D/H ratios than clustered counterparts. Establishing which physical and…
In this work we investigate the Fe$_3$O$_4$(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-functional tight-binding (DFTB) to molecular mechanics (MM).…
This paper presents results of numerical simulations of electron tunneling through water that extend our previous calculations on such systems in several ways. First, a tip-substrate configuration is used; second, calculations are carried…
Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the field of materials science it remains unclear…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…