相关论文: Thermodynamic descriptors to predict oxide formati…

Application of thermodynamics to driven systems is discussed. As particular examples, simple traffic flow models are considered. On a microscopic level, traffic flow is described by Bando's optimal velocity model in terms of accelerating…

In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic…

A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a…

We investigate the use of first principles thermodynamics based on periodic density functional theory (DFT) to examine the gas-surface chemistry of an oxidized ruthenium surface reacting with hydrogen gas. This reaction system features in…

We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

We investigate a lattice model representing a granular gas in a thin channel. We deduce the hydrodynamic description for the model from the microscopic dynamics in the large system limit, including the lowest finite-size corrections. The…

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…

Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…

This study presents a detailed, open-source kinetic modelling computational framework for CO2 capture and utilisation using a newly formulated dual-function material (DFM) comprising 15 wt% Ni, 1 wt% Ru, and 10 wt% CaO supported on…

Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…

The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…

We assess the capabilities of hydrodynamic density functional theory (DFT) to predict mass transfer across vapor-liquid interfaces by studying the response of an initially equilibrated pure component vapor-liquid system to the localized…

The thermal conductivity of covalent organic frameworks (COFs), an emerging class of nanoporous polymeric materials, is crucial for many applications, yet the link between their structure and thermal properties remains poorly understood.…

Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized…

If metal surfaces are exposed to sufficiently oxygen-rich environments, oxides start to form. Important steps in this process are the dissociative adsorption of oxygen at the surface, the incorporation of O atoms into the surface, the…

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

We perform three-dimensional direct numerical simulations of surface-driven convection near the temperature of maximum density $\tilde T_{md}$. A dynamic surface boundary condition couples heat flux through the surface to the induced…

Integration of physics principles with data-driven methods has attracted great attention in recent few years. In this study, a physics-informed dynamic mode decomposition (piDMD) method, where the mass conservation law is integrated with a…

In multi-fluid description of heavy-ion collisions, the primary scatterings and particle production are described in terms of interaction between fluids, so called friction. These friction terms can be derived from kinetic theory, but they…

Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…