相关论文: Estimating Entropy of Liquids from Atom-Atom Radia…
The material dispersion of the [Ckmim][BF4] (k = 2,3,4,6,7,8,10) family of ionic liquids is measured at several temperatures over a broad spectral range from 300 nm to 1550 nm. The experimental curves are fitted to a modified…
We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau…
The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…
Nuclear fusion cross-sections considerably higher than corresponding theoretical predictions are observed in low-energy experiments with metal matrix targets and accelerated deuteron beams. The cross-section increment is significantly…
The application of a temperature gradient to an extended system generates an electromotive force that induces an electric current in conductors and a macroscopic polarization in insulators. The ratio of the electromotive force to the…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
The two-body (pair) contribution to the entropy of two-dimensional Yukawa systems is calculated and analyzed. It is demonstrated that in the vicinity of the fluid-solid (freezing) phase transition the pair entropy exhibits an abrupt jump in…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…
Water's unique anomalies are vital in various applications and biological processes, yet the molecular mechanisms behind these anomalies remain debated, particularly in the metastable liquid phase under supercooling and stretching…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
Chemical thermodynamic models of solvent and solute activities predict the equilibrium behaviour of aqueous solutions. How-ever, these models are semi-empirical. They represent micro-scale ion and solvent behaviours that control the…
The similarity of local atomic environments is an important concept in many machine-learning techniques which find applications in computational chemistry and material science. Here, we present and discuss a connection between the…
Building on a general variational framework for multi-fluid dynamics, we discuss finite temperature effects in superfluids. The main aim is to provide insight into the modelling of more complex finite temperature superfluid systems, like…
In a recent study we have found that for a large number of systems the configuration entropy at pair level, $S_{c2}$, which is primarily determined by the structural information, vanishes at the mode coupling transition temperature $T_{c}$.…
The local entropy of a nonequilibrium system of independent fermions is investigated, and analyzed in the context of the laws of thermodynamics. It is shown that the local temperature and chemical potential can only be expressed in terms of…
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of…
The influence of correlations of uniform Fermi systems (nuclear matter, electron gas and liquid $^3$He) on Shannon's information entropy, $S$, is studied. $S$ is the sum of the information entropies in position and momentum spaces. It is…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
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…
According to excess-entropy scaling, dynamic properties of liquids like viscosity and diffusion coefficient are determined by the entropy. This link between dynamics and thermodynamics is increasingly studied and of interest also for…