First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs [PDF]
, 2012 Electronic structure calculations have emerged as a key contributor in modern heterogeneous catalysis research, though their application in chemical reaction engineering remains largely limited to academia.
Reuter, Karsten +2 more
core +1 more source
Exploiting network topology for large-scale inference of nonlinear reaction models
, 2019 The development of chemical reaction models aids understanding and prediction in areas ranging from biology to electrochemistry and combustion. A systematic approach to building reaction network models uses observational data not only to estimate unknown
Galagali, Nikhil, Marzouk, Youssef M.
core +2 more sources
Catalyst: Fast and flexible modeling of reaction networks.
PLoS Computational Biology, 2023 We introduce Catalyst.jl, a flexible and feature-filled Julia library for modeling and high-performance simulation of chemical reaction networks (CRNs). Catalyst supports simulating stochastic chemical kinetics (jump process), chemical Langevin equation (
Torkel E Loman +7 more
doaj +1 more source
Macroscopic limit for stochastic chemical reactions involving diffusion and spatial heterogeneity [PDF]
arXiv, 2023 To model bio-chemical reaction systems with diffusion one can either use stochastic, microscopic reaction-diffusion master equations or deterministic, macroscopic reaction-diffusion system. The connection between these two models is not only theoretically important but also plays an essential role in applications.
arxiv
Pattern formation in reaction diffusion models with spatially inhomogeneous diffusion coefficients [PDF]
, 1992 Reaction-diffusion models for biological pattern formation have been studied extensively in a variety of embryonic and ecological contexts. However, despite experimental evidence pointing to the existence of spatial inhomogeneities in various biological ...
Benson, D. L. +2 more
core +3 more sources
The dual nature of TDC – bridging dendritic and T cells in immunity
FEBS Letters, EarlyView.TDC are hematopoietic cells combining dendritic and T cell features. They reach secondary lymphoid organs (SLOs) and peripheral organs (liver and lungs) after FLT3‐dependent development in the bone marrow and maturation in the thymus. TDC are activated and enriched in SLOs upon viral infection, suggesting that they might play unique immune roles, since
Maria Nelli, Mirela Kuka
wiley +1 more source
Multiple-peak traveling waves of the Gray-Scott model
Mathematics in Applied Sciences and Engineering, 2023 We study a reaction-diffusion system which models the pre-mixed isothermal autocatalytic chemical reaction of order m (m > 1) between two chemical species, a reactant A and an auto-catalyst B, A + m B --> (m+1) B, and a linear decay B -->C, where C ...
Xinfu Chen +4 more
doaj +1 more source
MolKD: Distilling Cross-Modal Knowledge in Chemical Reactions for Molecular Property Prediction [PDF]
arXiv, 2023 How to effectively represent molecules is a long-standing challenge for molecular property prediction and drug discovery. This paper studies this problem and proposes to incorporate chemical domain knowledge, specifically related to chemical reactions, for learning effective molecular representations.
arxiv
A simple model of the Belousov-Zhabotinsky reaction from first principles [PDF]
, 2009 The Belousov-Zhabotinsky (BZ) reaction is an example of a temporally oscillating chemical reaction. An unusual and interesting feature of the reaction is that as it progresses on a twodimensional plate, self-organized spirals are formed.
Turner, A.
core
Deterministic Models of the Simplest Chemical Reactions
Journal of Statistical Physics, 2005 We present a general mathematical framework for constructing deterministic models of simple chemical reactions. In such a model, an underlying dynamical system drives a process in which a particle undergoes a reaction (changes color) when it enters a certain subset (the catalytic site) of the phase space and (possibly) some other conditions are ...
Bunimovich, Leonid A., Demers, Mark
openaire +4 more sources