相关论文: Computer simulations of the restricted primitive m…

The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…

We investigate the liquid-vapor interface of the restricted primitive model (RPM) for an ionic fluid using a density-functional approximation based on correlation functions of the homogeneous fluid as obtained from the mean-spherical…

Numerical simulations are a key tool to decipher the dynamics of gravitation. Yet, they fail to spatially reproduce the Universe we observe, limiting comparison between observations and simulations to a statistical level. This is highly…

We study fluid-fluid equilibrium in the simplest model of ionic solutions where the solvent is explicitly included, i.e., a binary mixture consisting of a restricted primitive model (RPM) and neutral hard-spheres (RPM-HS mixture). First,…

A new theoretical approach to 1:1 electrolytes at low temperature is developed, RPM and SAPM are studied with this approach, and their critical points of first order phase transition are calculated. The result is in very good agreement with…

Computer aided engineering of multi-time-scale plasma systems which exhibit a quasi-steady state solution are challenging due to the large number of time steps required to reach convergence. Machine learning techniques combined with…

We treat the accurate simulation of the calcination reaction in particles, where the particles are large and, thus, the inner-particle processes must be resolved. Because these processes need to be described with coupled partial…

Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that compressed sensing can…

We study the vapour-liquid phase behaviour of an ionic fluid confined in a random porous matrix formed by uncharged hard sphere particles. The ionic fluid is modelled as an equimolar binary mixture of oppositely charged equisized hard…

Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations…

Quantum simulation aims to recreate complex many-body phenomena in controlled environments, offering insights into dynamics that are otherwise difficult to model. Existing platforms, however, are often complex and costly to scale, typically…

A robust method to handle vacuum and near vacuum regions in hybrid simulations for space and astrophysical plasmas is presented. The conventional hybrid simulation model dealing with kinetic ions and a massless charge-neutralizing electron…

In recent years, reduced basis methods (RBMs) have been adapted to the many-body eigenvalue problem and they have been used, largely in nuclear physics, as fast emulators able to bypass expensive direct computations while still providing…

Current and near term quantum computers (i.e. NISQ devices) are limited in their computational power in part due to qubit decoherence. Here we seek to take advantage of qubit decoherence as a resource in simulating the behavior of real…

Semiconductor devices are notoriously difficult to simulate at deep-cryogenic temperatures. The lowest temperature that can be simulated today in commercial TCAD is around 4.2 K, possibly 100 mK, while most experimental quantum science is…

The constant-volume heat capacity, C_V(T, rho), of the restricted primitive model (RPM) electrolyte is considered in the vicinity of its critical point. It is demonstrated that, despite claims, recent simulations for finite systems do not…

A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…

We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…

We propose several versions of primitive models of room temperature ionic liquids (RTILs) and develop a mean spherical approximation (MSA)-type theory for their description. RTIL is modeled as a two-component mixture of hard-sphere anions…

Recently it has been shown that precise dose control and an increase in the overall acquisition speed of atomic resolution scanning transmission electron microscope (STEM) images can be achieved by acquiring only a small fraction of the…