相关论文: Surface Tension Prediction for Pure Fluids

First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…

Using hourly atmospheric surface pressure field from ECMWF (European Centre for Medium-Range Weather Forecasts) and from NCEP (National Centers for Environmental Prediction) Climate Forecast System Reanalysis (CFSR) models, we show that…

Our recent modelling works and corresponding numerical simulations realized to describe the UO2 oxidation processes confirm the theory showing that an applied mechanical strain can strongly affect the local oxygen diffusion in a stressed…

Predictions of the extended de Gennes-Fisher local-functional theory for the universal scaling functions of interfacial tensions near critical endpoints are compared with experimental data. Various observations of the binary mixture…

Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…

High temperature superconductors with a Tc above 40 K have been found to be strongly correlated electron systems and to have a layered structure. Guided by these rules, Kamihara et al. discovered a Tc up to 26 K in the layered…

We show that the surface tension of fluid near the critical point may be correctly described by taking into consideration the microscopic structure of the system using a {\phi}4 field theory. We revise the theory of the surface tension near…

Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…

A theory is presented to account for the increase in surface tension of water in the presence of electrolyte. Unlike the original ``grand-canonical'' calculation of Onsager and Samaras, which relied on the Gibbs adsorption isotherm and lead…

A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electrochemical conditions. In this work, we first evaluate the…

Our investigation raises an important question that is of relevance to the wider turbomachinery community: how do we estimate the spatial average of a flow quantity given finite (and sparse) measurements? This paper seeks to advance efforts…

Extensive measurements of macroscopic stress in a 2D LJ glass, over a broad range of temperatures ($T$) and strain rates ($\dot\gamma$), demonstrate a very significant decrease of the flowing stress with $T$, even much below the glass…

The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…

Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…

We demonstrate a methodology for computationally investigating the mechanical response of a pure molten lead surface system to the lateral mechanical cyclic loads and try to answer the question: how dose the dynamically driven liquid…

We study the nominal (ensemble averaged) contact pressure $p(x)$ acting on a cylinder squeezed in contact with an elastic half-space with random surface roughness. The contact pressure is Hertzian-like for $\alpha < 0.01$ and Gaussian-like…

In this work we propose an extension to the analytical one-dimensional model proposed by E. Gnecco (Phys. Rev. Lett. 84:1172) to describe friction. Our model includes normal forces and the dependence with the angular direction of movement…

The 2014-2015 prediction, discovery, and confirmation of record high temperature superconductivity above 200K in H$_3$S, followed by the 2018 extension to superconductivity in the 250-280K range in lanthanum hydride, marks a new era in the…

The purpose of this communication is to discuss the simulation of a free surface compressible flow between two fluids, typically air and water. We use a two fluid model with the same velocity, pressure and temperature for both phases. In…

A detailed investigation of the temperature dependence of the spatial string tension $\sigma_s$ in $SU(2)$ gauge theory is presented. A sustained performance of 3~GFLOPS on a 64K Connection Machine CM-2 equivalent has been achieved. Scaling…