Related papers: Chemistry Across Multiple Phases (CAMP) version 1.…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
Polymer-Attenuated Coulombic Self-Assembly (PACS) is a flexible experimental approach for generating crystals from simple colloidal building blocks. The central components are charged spherical particles coated with a polymer brush that…
Understanding the dynamics of phase boundaries in fluids requires quantitative knowledge about the microscale processes at the interface. We consider the sharp-interface motion of compressible two-component flow, and propose a heterogeneous…
We introduce a method for solving the "inverse" phase equilibria problem: How should the interactions among a collection of molecular species be designed in order to achieve a target phase diagram? Using techniques from convex optimization…
Experimental platforms based on ultracold atomic gases have significantly advanced the quantum simulation of complex systems, yet the exploration of phenomena driven by long-range interactions remains a formidable challenge. Currently…
This work develops a new open source API and software package called \textit{SymPhas} for simulations of phase-field, phase-field crystal and reaction-diffusion models, supporting up to three dimensions and an arbitrary number of fields.…
This paper complements the empirical justification of the revised scheme in Part I of this work with a mathematical justification leveraging a semi-discrete analysis framework for assessing the splitting error of process coupling methods.…
We consider the matrix composite materials (CM) of either random (statistically homogeneous or inhomogeneous), periodic, or deterministic (neither random nor periodic) structures. CMs exhibit linear or nonlinear behavior, coupled or…
The present study provides a systematic derivation of a phase-field version of the momentum, mass and heat transport equations, while accounting for chemical reactions in the fluid phase. To achieve this goal, the volume averaging technique…
Processes involving multi-input multi-step reaction cascades are used in developing novel biosensing, biocomputing, and decision making systems. In various applications different changes in responses of the constituent processing steps…
Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…
We investigate the chemical evolution of a collapsing core that starts from a hydrostatic core and finally form a low-mass protostar. New multiphase gas-grain models that include bulk diffusion and photon penetration are simulated by the…
The present paper describes a parallel unstructured-mesh Plasma simulation code based on Finite Volume method. The code dynamically refines and coarses mesh for accurate resolution of the different features regarding the electron density.…
Modern materials are often synthesized or operated in complex chemical environments, where there can be numerous elemental species, competing phases, and reaction pathways. When analyzing reactions using the Gibbs free energy, which has a…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…
An integrated computational framework is introduced to study complex engineering systems through physics-based ensemble simulations on heterogeneous supercomputers. The framework is primarily designed for the quantitative assessment of…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…
The paper contains a development of the previously proposed generalized lattice model (GLM). In contrast to usual lattice models, the difference of the specific atomic volumes of the components is taken in account in GLM. In addition to…
We present a new multi-fluid, multi-temperature plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (non-linear, implicit) scheme for collisional low-temperature plasma. The particle transport is described using the…