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Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
We study hydrogen-bond dynamics in liquid water at low temperatures using molecular dynamics simulations. We find that bond lifetime (``fast dynamics'') has Arrhenius temperature dependence. We also calculate the bond correlation function…
When a liquid is rapidly cooled below its melting point without inducing crystallization, its dynamics slow down significantly without noticeable structural changes. Elucidating the origin of this slowdown has been a long-standing…
At its core, hydrodynamics is a many-body low-energy effective theory for the long-wavelength, long-timescale dynamics of conserved charges in systems close to thermodynamic equilibrium. It has a wide range of applications spanning from…
We investigate a lattice-fluid model of water, defined on a 3-dimensional body-centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms. The model is similar to the one proposed by Roberts…
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…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
Water is an ubiquitous liquid that has several exotic and anomalous properties. Despite its apparent simple chemical formula, its capability of forming a dynamic network of hydrogen bonds leads to a rich variety of physics. Here we study…
Within mean field Gross-Pitaevskii framework, ultra cold atomic condensates with long range interaction is predicted to have a supersolid like ground state beyond a critical interaction strength. Such mean field supersolid like ground state…
In the last decades several hydrogen-bond definitions were proposed by classical computer simulations. Aiming at validating their self-consistency on a wide range of conditions, here we present a comparative study of six among the most…
This report presents a systematic understanding of the nature behind the unusual behavior of a nanosolid, and a surface as well, in mechanics, thermodynamics, acoustics, optoelectronics, magnetism, dielectrics, atomic diffusivity and…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
Ultracold condensates provide a unique platform for exploring soliton physics. Motivated by the recent experiments realizing the sine-Gordon model in a split one-dimensional (1D) BEC, we demonstrate that this system naturally supports…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Mesoscopic structure of the periodically alternating layers of stretched homopolymer chains surrounded by perpendicularly oriented oligomeric tails is studied for the systems with both strong (ionic) and weak (hydrogen) interactions. We…
Large scale molecular dynamics simulations are used to investigate the structural and dynamical modifications of supercooled water when confined inside an hydrophilic nanopore. We then investigate the evolution of the auto-organization of…
We use molecular dynamics computer simulations and nuclear magnetic resonance experiments to investigate the dynamics of water at interfaces of molecular roughness and low mobility. We find that, when approaching such interfaces, the…
First shells of hydration and bulk solvent plays a crucial role in the folding of proteins. Here, the role of water in the dynamics of proteins has been investigated using a theoretical protein-solvent model and a statistical physics…
Properties of water have been well elucidated for temperatures above $\sim$230 K and yet mysteries remain in the deeply supercooled region. By performing extensive molecular dynamics simulations on this supercooled region, we find that…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…