Related papers: Finite temperature dynamics of anionic water trime…
We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each…
Water has many anomalous properties compared to "simple" liquids, and these anomalies are typically enhanced in supercooled water. While numerous models have been proposed, including the liquid-liquid critical point, the singularity-free…
High-entropy spinel oxides provide an excellent platform for investigating entropy-stabilized correlated systems with strong configurational disorder. In this work, we systematically study the temperature evolution of the structural and…
Co$_3$O$_4$ is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co$_3$O$_4$-water interfaces under operando conditions remains extremely challenging. While ab…
The behavior of finite temperature planar electrodynamics is investigated. We calculate the static as well as dynamic characteristic functions using real time formalism. The temperature and density dependence of dielectric and permeability…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
We have studied shrinkage crack patterns which form when a thin layer of an alumina/water slurry dries. Both isotropic and directional drying were studied. The dynamics of the pattern formation process and the geometric properties of the…
The binding energy of an Efimov trimer state was precisely determined via radio-frequency association. It is found that the measurement results significantly shift with temperature, but that the shift can be made negligible at the lowest…
The perovskite oxide EuTiO3 (ETO) has attracted increased scientific interest due to its potential multiferroic properties and magnetic activity above and below its structural phase transition at TS=282K. Various experiments have indirectly…
Recently, a surprising low-temperature behavior has been revealed in a two-leg ladder Ising model with trimer rungs (Weiguo Yin, arXiv:2006.08921). Motivated by these findings, we study this model from another perspective and demonstrate…
The ultrathin one-dimensional sp3 diamond nanothreads (NTHs), as successfully synthesised recently, have greatly augmented the interests from the carbon community. In principle, there can exist different stable NTH structures. In this work,…
We study the finite temperature properties of a recently introduced string bit model designed to capture some features of the emergent string in the tensionless limit. The model consists of a pair of bosonic and fermionic bit operators…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
The phase behavior of ionic fluids on simple cubic and tetragonal (anisotropic) lattices has been studied by grand canonical Monte Carlo simulations. Systems with both the true lattice Coulombic potential and continuous-space $1/r$…
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…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
We have investigated the magnetic ground state properties of the quantum spin trimer compound strontium hydroxy copper chloride SrCu(OH)$_3$Cl using bulk magnetization, specific heat measurements, nuclear magnetic resonance (NMR), and…
We predict a non-monotonous temperature dependence of the persistent currents in a ballistic ring coupled strongly to a stub in the grand canonical as well as in the canonical case. We also show that such a non-monotonous temperature…
Two magnetic ordering transitions are found in InMnO3, the paramagnetic to antiferromagnetic transition near ~118 K and a lower possible spin rotation transition near ~42 K. Multiple length scale structural measurements reveal enhanced…
We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state,…