Related papers: Chemistry Across Multiple Phases (CAMP) version 1.…
The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
The majority of available numerical algorithms for interfacial two-phase flows either treat both fluid phases as incompressible (constant density) or treat both phases as compressible (variable density). This presents a limitation for the…
Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules, and for extracting physical information from spectroscopic observations of interstellar clouds. The modeling usually involves handling…
Numerical models of biomass particle pyrolysis focus on either the solid particle evolution or on the surrounding gas-phase dynamics, neglecting the coupled interactions between the two. This work addresses this limitation by proposing a…
We introduce a meshfree collocation framework to model the phase change from liquid to vapor at or above the boiling point. While typical vaporization or boiling simulations focus on the vaporization from the bulk of the fluid, here we…
The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, chemists often encounter numerous infeasible reactions when…
It is the purpose of this work to develop new approach for chemical compositional reservoir simulation, which may be regarded as a sequential method. The development process can be roughly divided into the following two stages: (1)…
A novel thermodynamically consistent diffuse interface model is derived for compressible electrolytes with phase transitions. The fluid mixtures may consist of N constituents with the phases liquid and vapor, where both phases may coexist.…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
The dynamics of compressible liquid-vapor flow depends sensitively on the microscale behavior at the phase boundary. We consider a sharp-interface approach, and propose a multiscale model to describe liquid-vapor flow accurately, without…
We present a general-purpose machine learning (ML) interatomic potential for carbon and hydrogen which is capable of simulating various materials and molecules composed of these elements. This ML interatomic potential is trained using the…
Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two…
In this paper, phase field models are developed for multi-component vesicle membranes with different lipid compositions and membranes with free boundary. These models are used to simulate the deformation of membranes under the elastic…
Understanding grain-surface processes is crucial to interpreting the chemistry of the ISM. However, accurate surface chemistry models are computationally expensive and are difficult to integrate with gas-phase simulations. A new…
The MCPlas toolbox represents a collection of MATLAB functions for the automated generation of an equation-based fluid-Poisson model for non-thermal plasmas in the multiphysics simulation software COMSOL. Following the development of the…
The mixing state of soot particles in the atmosphere is of crucial importance for assessing their climatic impact, since it governs their chemical reactivity, cloud condensation nuclei activity and radiative properties. To improve the…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
Large language model (LLM)-based multi-agent systems (MASs) are a recent but rapidly evolving technology with the potential to transform chemical engineering by decomposing complex workflows into teams of collaborative agents with…
$T, p$ flash calculations determine the correct number of phases at phase equilibrium and their compositions for fixed temperature and pressure. They are essential for chemical process simulation and optimization. The convex envelope method…