Related papers: Relation between the High Density Phase and the Ve…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
Thermodynamics tells us to expect underwater contact between two hydrophobic surfaces to result in stronger adhesion compared to two hydrophilic surfaces. However, presence of water changes not only energetics, but also the dynamic process…
In a recent paper [PRL 91, 138103 (2003)] a new mechanism to explain the cold denaturation of proteins, based on the loss of local low-density water structure, has been proposed. In the present paper this mechanism is tested by means of…
We study the evolution of rotational response of a hydrodynamic model of a two-component superfluid with a non-dissipative drag interaction, as the system undergoes a transition into a paired phase at finite temperature. The transition…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
A two-dimensional system of 10000 hard disks with square periodic boundary conditions, at a density in the middle of the 2-phase region predicted from equation-of-state data, when subjected to a weak external uniform force, is seen to phase…
We determine the phase diagram of liquid supercooled water by extensive computer simulations using the TIP5P-E model [J. Chem. Phys. {\bf 120}, 6085 (2004)]. We find that the transformation of water into a low density liquid in the…
We report the first observation of homogeneous crystallization in simulated high-dimensional ($d > 3$) liquids that follow physically realistic dynamics and have system sizes that are large enough to eliminate the possibility that…
Molecular dynamics results on water confined in a silica pore in the low hydration regime are presented. Strong layering effects are found due to the hydrophilic character of the substrate. The local properties of water are studied as…
We investigate the implications of integrability for the existence of quantum disentangled liquid (QDL) states in the half-filled one-dimensional Hubbard model. We argue that there exist finite energy-density eigenstates that exhibit QDL…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
We present diffusion Monte Carlo (DMC) results on a new metastable, superfluid phase above the crystal ground state in two-dimensional 4He at densities > 0.065 1/A^2. The state is anisotropic with hexatic orbital order. This implies that…
In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to…
Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively…
A fluid in a pore can form diverse heterogeneous structures. We combine a capillary description with the cubic-plus-association equation of state to study the thermodynamic stability of droplets, bubbles and films of water at 358 K in a…
The most accepted origin for the water anomalous behavior is the phase transition between two liquids (LLPT) in the supercooled regime connected to the glassy first order phase transition at lower temperatures. Two length scales potentials…
The transitions in disordered substances are discussed briefly: liquid--liquid phase transitions, liquid--glass transition and the transformations of one amorphous form to another amorphous form of the same substances. A description of…
Motivated by experimental and numerical studies revealing that discoidal high-density lipoprotein (HDL) particles may adopt flat elliptical and nonplanar saddle-like configurations, it is hypothesized that these might represent stabilized…
Liquid water exhibits anomalous behavior in the supercooled region. A popular hypothesis to explain supercooled water's anomalies is the existence of a metastable liquid-liquid transition terminating at a critical point. The hypothesized…