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Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
An algebraic theory of dualities is developed based on the notion of bond algebras. It deals with classical and quantum dualities in a unified fashion explaining the precise connection between quantum dualities and the low temperature…
We use holography to derive effective theories of fluctuations in spontaneously broken phases of systems with finite temperature, chemical potential, magnetic field and momentum relaxation in which the order parameters break translations.…
The time sequences of the molecular dynamics simulation for the folding process of a protein is analyzed with the inherent structure landscape which focuses on configurational dynamics of the system. Time dependent energy and entropy for…
Computer-assisted modelling is an essential approach to design new devices. It speeds up the process from the initial idea to an actual device and saves resources by reducing the number of built prototypes. This is also a significant…
This work is concerned with our recently developed formalism of non-equilibrium thermodynamics. This formalism extends the classical irreversible thermodynamics which leads to classical thermodynamics and can not describe physical phenomena…
Hydrogen bonding is modeled in terms of virtual exchange of protons between water molecules. A simple lattice model is analyzed, using ideas and techniques from the theory of correlated electrons in metals. Reasonable parameters reproduce…
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…
We are used to measure temperature with a thermometer and we know from everyday life that different types of thermometers measure the same temperature. This experience can be based on equilibrium thermodynamics, which explains the…
Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative…
We used modified Arrhenius approximations to analyze the known temperature dependences (TDs) of water microstructure parameters and its dynamic characteristics. The analysis of activation energies showed a significant difference in the…
Recently a new approach to the determination of dynamic correlation lengths, {\xi}, for supercooled liquids, based on the properties of the slow (picosecond) vibrational dynamics, was carried out [L. Hong, V.N. Novikov, and A.P. Sokolov,…
Hypothesis: The structural details, viscosity trends and dynamic phenomena in t-butanol/water solutions are closely related on the molecular scales across the entire composition range. Utilizing the experimental small- and wide-angle x-ray…
We derive a class of thermodynamically consistent variants of Maxwell/Oldroyd-B type models for viscoelastic fluids. In particular, we study the models that allow one to consider temperature dependent material coefficients. This naturally…
Introduction of polarizability in classical molecular simulations holds the promise to increase accuracy as well as prediction power to computer modeling. To introduce polarizability in a straight-forward way one strategy is based on Drude…
Diverse material classes exhibit practically identical behavior when made viscous upon cooling toward the glass transition, suggesting a common theoretical basis. The first-principles scaling laws that have been proposed to describe the…
We present an efficient criterion for probing the critical temperature of hydrogen based superconductors. We start by expanding the applicability of 3D descriptors of electron localization to superconducting states within the framework of…
We have investigated the effects of either distorting hydrogen bonds or removing proton degeneracy on the thermodynamic properties of a minimal model for associating liquids. The presence of two liquid phases and a density anomaly is…
An equation of state for the domain extending from hot gases to cool-dense fluids is formulated for a hydrogen-helium mixture. The physical processes take account of temperature ionization and dissociation, electron degeneracy, Coulomb…
Contrary to many other translationally invariant one-dimensional models, the low-temperature phase for an attractively interacting one-dimensional Bose-gas (a quantum bright soliton) is stable against thermal fluctuations. However, treating…