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Reaction rate equations are ordinary differential equations that are frequently used to describe deterministic chemical kinetics at the macroscopic scale. At the microscopic scale, the chemical kinetics is stochastic and can be captured by…
Carbon capture and storage in basalt is being actively investigated as a scalable climate change mitigation option. Accurate geochemical modeling prediction of the extent and rate of CO2 mineralization is a critical component in assessing…
Our current understanding of interstellar carbon fractionation hinges on the interpretation of astrochemical kinetic models. Yet, the various reactions included carry large uncertainties in their (estimated) rate coefficients, notably those…
Carbon matching aims to improve corporate carbon accounting by tracking emissions rather than energy consumption and production. We present a mathematical derivation of carbon matching using marginal emission rates, where the unit of…
Simulation techniques are providing with each passing day a deeper insight into the structure and properties of materials. Two main obstacles appear for the cooperation of simulation and experiment: on the one hand, the frequent lack of a…
The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…
Aims. Chemical databases such as the UMIST Database for Astrochemistry (UDFA) are indispensable in the numerical modeling of astrochemical networks. Several of the listed reactions in the UDFA have properties that are problematic in…
In many chemical and biological applications, systems of differential equations containing unknown parameters are used to explain empirical observations and experimental data. The DEs are typically nonlinear and difficult to analyze,…
We develop a methodological framework and mathematical formulation which yields estimates of the uncertainty associated with the amounts of CO2 generated by carbonate-clays reactions (CCR) in large-scale subsurface systems to assist…
Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…
We present a modified Marrone-Treanor model for dissociation with rate parameters derived exclusively from quasiclassical trajectory calculations on ab initio potential energy surfaces. Analysis of the trajectory dataset for reactant O2 and…
Detailed balance is often invoked in discussions of nuclear weak transitions in astrophysical environments. Satisfaction of detailed balance is rightly touted as a virtue of some methods of computing nuclear transition strengths, but we…
Scaling analysis exploiting timescale separation has been one of the most important techniques in the quantitative analysis of nonlinear dynamical systems in mathematical and theoretical biology. In the case of enzyme catalyzed reactions,…
Observations and magnetohydrodynamic simulations of solar and stellar atmospheres reveal an intermittent behavior or steep gradients in physical parameters, such as magnetic field, temperature, and bulk velocities. The numerical solution of…
Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is challenging to quantify the uncertainty of a computational…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
Structural materials are broadly used in applications such as nuclear vessels, high-temperature processes, and civil construction. Usually, during their placing and lifespan, they may present free or chemically bonded liquid phases in their…
To study the mechanical behavior of mock high explosives, an experimental and simulation program was developed to calibrate, with quantified uncertainty, a material model of the bonded granular material Idoxuridine and nitroplasticized…
The conceptual idea of degree of rate control (DRC) approaches is to identify the "rate limiting step" in a complex reaction network by evaluating how the overall rate of product formation changes when a small change is made in one of the…
Due to the diversity of fuel cycle simulator modeling assumptions, direct comparison and benchmarking can be difficult. In 2012 the Organisation for Economic Co-operation and Development completed a benchmark study that is perhaps the most…