Related papers: Ab initio simulation of the first-order proton-ord…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
Water networks are used in numerous applications, all of which have the essential task of real-time monitoring and control of water states. A framework for the generation of efficient models of water networks suitable for real-time…
We characterize the order-disorder transition in a model lipid bilayer using molecular dynamics simulations. We find that the ordered phase is hexatic. In particular, in-plane structures possess a finite concentration of 5-7 disclination…
Among all the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology or atmospheric science. In this work we investigate homogeneous ice nucleation by means of computer simulations. We…
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…
We consider various sufficiently nonlinear sigma models for nematic liquid crystal ordering of RP^{N-1} type and of lattice gauge type with continous symmetries. We rigorously show that they exhibit a first-order transition in the…
In principle, the answer to the posed titular question is undoubtedly 'yes.' But in practice, requisite reference data for homogeneous systems have been obtained with a treatment of intermolecular interactions that is different from that…
We propose a new simple computational model to estimate adsorption energies of atoms and molecules to low-temperature amorphous water ice, and we present the adsorption energies of carbon (3P), nitrogen (4S), and oxygen (3P) atoms based on…
We calculate various thermodynamic quantities of vortex liquids in a layered superconductor by using the nonperturbative parquet approximation method, which was previously used to study the effect of thermal fluctuations in two-dimensional…
Water's phase diagram displays enormous complexity with currently 17 experimentally-confirmed polymorphs of ice and several more predicted computationally. For almost 120 years, it has been a stomping ground for scientific discovery and ice…
Bose-Einstein condensation, observed in either strongly interacting liquid helium or weakly interacting atomic Bose gases, is widely known to be a second-order phase transition. Here, we predict a first-order Bose-Einstein condensation in a…
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…
The mean kinetic energy of protons in water is determined by Deep Inelastic Neutron Scattering experiments, performed above and below the temperature of maximum density and in the supercooled phase. The temperature dependence of this energy…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
Over the past decades, research on two-dimensional melting has established that both first-order and continuous hexatic-liquid transitions can occur, influenced by various factors in the potential energy and system details. The fundamental…
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH$_2$(OH)$_2$], carboxylic acid conjugates (HCOOH and HCOONa), an…
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…
A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677…
Many systems where interactions compete with each other or with constraints are well described by a model first introduced by Brazovskii. Such systems include block copolymers, alloys with modulated phases, Rayleigh-Benard Cells and type-I…
We address several concerns related to the derivation of drift-ordered fluid equations. Starting from a fully Galilean invariant fluid system, we show how consistent sets of perturbative drift-fluid equations in the case of a isothermal…