相关论文: BRTSim, a general-purpose computational solver for…
We present the novel numerical model GeoChemFoam, a multiphase reactive transport solver for simulations on complex pore geometries, including microfluidic devices and micro-CT images. The geochemical model includes bulk and surface…
This work presents a unified fluid modeling framework for reacting flows coupled with nonthermal plasmas (NTPs). Building upon the gas-plasma kinetics solver, ChemPlasKin, and the CFD library, OpenFOAM, the integrated solver, reactPlasFOAM,…
FESTIM is an open-source finite element framework for modelling the transport of hydrogen isotopes in materials. It provides a flexible and extensible tool for simulating diffusion, trapping, surface interactions, and other processes that…
The modelling of electrokinetic flows is a critical aspect spanning many industrial applications and research fields. This has introduced great demand in flexible numerical solvers to describe these flows. The underlying phenomena are…
The open-source code FESTIM (Finite Element Simulation of Tritium In Materials) is a powerful user-friendly software for hydrogen transport simulations. Up to now, it was capable of addressing various hydrogen transport problems with…
The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…
In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, we show a novel approach where the latest version of the…
This paper presents RDCSim, an interactive simulator for reaction--diffusion chemistry (RDC) research, being developed as part of an ongoing project studying how humans interact with unconventional computing systems. While much research…
Multicomponent multiphase reactive transport processes with dissolution-precipitation are widely encountered in energy and environment systems. A pore-scale two-phase multi-mixture model based on the lattice Boltzmann method (LBM) is…
This paper presents a new solver developed in OpenFOAM for the modeling of lubricant in the narrow gap between two surfaces inducing hydrodynamic pressures up to few gigapascal. Cavitation is modeled using the homogeneous equilibrium model.…
This work introduces ChemPlasKin, a freely accessible solver optimized for zero-dimensional (0D) simulations of chemical kinetics of neutral gas in non-equilibrium plasma environments. By integrating the electron Boltzmann equation solver,…
The study of geological systems requires the solution of complex geochemical relations. We present an implementation of a chemical solver which can handle various types of models, including surface chemistry. The implementation is done in…
We introduce the PRISM interstellar medium (ISM) model for thermochemistry and its implementation in the RAMSES-RTZ code. The model includes a non-equilibrium primordial, metal, and molecular chemistry network for 115 species coupled to…
Solvent plays an essential role in a variety of chemical, physical, and biological processes that occur in the solution phase. The reference interaction site model (RISM) and its three-dimensional extension (3D-RISM) serve as powerful…
A new open source tool for fluid simulation of multi-component plasmas is presented, based on a flexible software design that is applicable to scientific simulations in a wide range of fields. This design enables the same code to be…
Computational modeling of multicellular systems may aid in untangling cellular dynamics and emergent properties of biological cell populations. A key challenge is to balance the level of model detail and the computational efficiency, while…
Automated analysis of high-resolution transmission electron microscopy (HRTEM) images is increasingly essential for advancing research in organic electronics, where precise characterization of nanoscale crystal structures is crucial for…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…
As the number of known exoplanets has climbed into the thousands, efforts by theorists to understand the diversity of climates that may exist on terrestrial planets in the habitable zone have also accelerated. These efforts have ranged from…
Coarse-grained modeling and efficient computer simulations are critical to the study of complex molecular processes with many degrees of freedom and multiple spatiotemporal scales. Variational implicit-solvent model (VISM) for biomolecular…