相关论文: A Metadynamics-Based Framework for Free Energy Sur…
Helium metastable species play a critical role in sustaining radio-frequency (RF) driven micro atmospheric pressure plasma jets through Penning ionization and for the generation of reactive oxygen and nitrogen species (RONS). Their…
Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle with effects of confinement, crystallographic disorder,…
A strongly interacting plasma of linearly dispersing electron and hole excitations in two spatial dimensions (2D), also known as a Dirac fluid, can be captured by relativistic hydrodynamics and shares many universal features with other…
Applying a numerical transfer-matrix formalism, we obtain complex-valued constrained free energies for the two-dimensional square-lattice nearest-neighbor Ising ferromagnet below its critical temperature and in an external magnetic field.…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
We study the transport properties of a system of active particles moving at constant speed in an heterogeneous two-dimensional space. The spatial heterogeneity is modeled by a random distribution of obstacles, which the active particles…
Molecular dynamics (MD) simulations allow the exploration of the phase space of biopolymers through the integration of equations of motion of their constituent atoms. The analysis of MD trajectories often relies on the choice of collective…
A three-dimensional, space-frequency model for simulation of interaction in free-electron lasers (FELs) is presented. The model utilizes an expansion of the total electromagnetic field (radiation and space-charge waves) in terms of…
Engineering the free-energy surfaces (FES) of proteins and peptides is central to controlling conformational ensembles and their responses to perturbations. However, predicting how chemical modifications such as point mutations reshape the…
In this work a 1D finite volume based model using coupled meshes is introduced to capture potential and species distribution throughout the discharge process in a lithium bismuth liquid metal battery while neglecting hydrodynamic effects,…
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a…
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…
As the number of theoretically predicted materials continues to grow, it becomes increasingly important to assess not only their thermodynamic stability but also their kinetic viability under realistic synthesis conditions. In this study,…
Metals exhibit nonequilibrium electron and lattice subsystems at transient times following femtosecond laser excitation. In the past four decades, various optical spectroscopy and time-resolved diffraction methods have been used to study…
Image-based computational fluid dynamics (CFD) has emerged as a powerful tool to study cardiovascular flows while 2D echocardiography (echo) is the most widely used non-invasive imaging modality for diagnosis of heart disease. Here, echo is…
This article covers thermodynamic, dynamic, and kinetic models that are suitable for the analysis of wetting, adsorption, and related interfacial phenomena in colloidal and multiphase systems. Particular emphasis is made on describing…
Enhanced sampling methods such as metadynamics and umbrella sampling have become essential tools for exploring the configuration space of molecules and materials. At the same time, they have long faced a number of issues such as the…
Advancements in fast electron detectors have enabled the statistically significant sampling of crystal structures on the nanometre scale by means of Scanning Electron Nanobeam Diffraction (SEND). Characterisation of structural similarity…
We study a kinetically constrained lattice glass model in which continuous local densities are randomly redistributed on neighbouring sites with a kinetic constraint that inhibits the process at high densities, and a random bias accounting…
We report on recent progress in the physical and numerical modeling of compressible two-phase flows that involve phase transition between the liquid and gaseous state of the fluid. The high-speed dynamics of cavitation bubbles is studied in…