Related papers: A Mathematical Primer on Water Ice
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified…
Using computer simulations, we establish that the structure of a supercooled binary atomic liquid mixture consists of common neighbour structures similar to those found in the equilibrium crystal phase, a Laves structure. Despite the large…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
I consider the kinetics of water freezing and show that, at small sub-zero temperatures, (i) the time of ice nucleation within the bulk water environment is enormous and therefore cannot take place either in lakes of in living cells; (ii)…
The proneness of water to crystallize is a major obstacle to understanding its putative exotic behavior in the supercooled state. It also represents a strong practical limitation to cryopreservation of biological systems. Adding some…
The lack of accurate low-energy electron scattering cross sections for liquid water is a substantial source of uncertainty in the modelling of radiation chemistry and biology. The use of existing amorphous ice scattering cross sections for…
All liquids (except helium due to quantum effects) crystallize at low temperatures, forming ordered structures. The competition between disorder, which stabilizes the liquid phase, and energy, which favors the ordered crystalline structure,…
An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…
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…
Convective flows coupled with solidification or melting in water bodies play a major role in shaping geophysical landscapes. Particularly in relation to the global climate warming scenario, it is essential to be able to accurately quantify…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
The surface of a polar liquid presents a special environment for the solvation and organization of charged solutes, which differ from bulk behaviors in important ways. These differences have motivated many attempts to understand…
In this paper we present a new thermodynamically consistent phase transition model describing the evolution of a liquid substance, e.g., water, in a rigid container $\Omega$ when we freeze the container. Since the density $\varrho_{2}$ of…
Using molecular dynamics simulations we study the temperature-density phase diagram of a simple model system of particles in two dimensions. In addition to translational degrees of freedom, each particle has two internal states and…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
In contrast to three-dimensional (3D) crystals that melt via a first-order transition, two-dimensional (2D) crystals can exhibit various melting scenarios under different temperatures, pressures, and particle interactions, particularly when…
One of water's unsolved puzzles is the question of what determines the lowest temperature to which it can be cooled before freezing to ice. The supercooled liquid has been probed experimentally to near the homogeneous nucleation temperature…
Liquid crystals have attracted enormous interest because of the variety of their phases and richness of their application. The interplay of general physical symmetries and specific molecular features generates a myriad of different…
Two-dimensionally nanoconfined water between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining…
Ions in water are important in biology, from molecules to organs. Classically, ions in water are treated as ideal noninteracting particles in a perfect gas. Excess free energy of ion was zero. Mathematics was not available to deal…