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Motivated by the work of Cooper & Showman, we revisit the chemical relaxation method, which seeks to enhance the computational efficiency of chemical-kinetics calculations by replacing the chemical network with a handful of independent…
We investigate the fast-reaction asymptotics for a one-dimensional reaction-diffusion (RD) system describing the penetration of the carbonation reaction in concrete. The technique of matched-asymptotics is used to show that the RD system…
Estimating conditional average dose responses (CADR) is an important but challenging problem. Estimators must correctly model the potentially complex relationships between covariates, interventions, doses, and outcomes. In recent years, the…
Charge-exchange $(d,{}^{2}\text{He})$ reactions in inverse kinematics at intermediate energies are a very promising method to investigate the Gamow-Teller transition strength in unstable nuclei. A simulation and analysis software based on…
Inferring chemical reaction networks (CRN) from concentration time series is a challenge encouragedby the growing availability of quantitative temporal data at the cellular level. This motivates thedesign of algorithms to infer the…
The simulation of vibrational energy transport and quantum thermodynamics with trapped ions requires good methods for the estimation of temperatures. One valuable tool for this purpose is based on the fit of dark resonances in the…
Finding optimal reaction coordinates and predicting accurate kinetic rates for activated processes are two of the foremost challenges of molecular simulations. We introduce an algorithm that tackles the two problems at once: starting from a…
There are many practical difficulties in the calibration of computer models to experimental data. One such complication is the fact that certain combinations of the calibration inputs can cause the code to output data lacking fundamental…
A mathematical model of the process of carbon capture in a packed column by adsorption is developed and analysed. First a detailed study is made of the governing equations. Due to the complexity of the internal geometry it is standard…
In order to evaluate and compare different recursive filters, simulation is a common tool and numerous simulation models are widely used as 'benchmark'. In the simulation, the continuous time dynamic system is converted into a discrete-time…
A set of analytical benchmarks for tracking programs is required for precision storage ring experiments. To determine the accuracy of precision tracking programs in electric and magnetic rings, a variety of analytical estimates of particle…
A perturbative treatment of reduced density operators of quantum subsystems is implemented in the same spirit as Fermi Golden Rule for scattering. Analytic expressions for linear entropy (a measure of purity loss, and in some cases of…
This note describes the validation of material allowing the reinterpretation of an ATLAS search for decays of pair-produced neutral long-lived particles decaying in the hadronic part of the calorimeter, or at the edge of the electromagnetic…
The concentration of radiation-induced point defects in general materials under irradiation is commonly described by the point defect kinetics equations based on rate theory. However, the parametric uncertainty in describing the rate…
This paper focuses on what we call Reaction Network Cardon Dioxide Removal (RNDCR) framework to analyze several proposed negative emissions technologies (NETs) so as to determine when present-day Earth carbon cycle system would exhibit…
Monitoring the dynamics processes in combustors is crucial for safe and efficient operations. However, in practice, only limited data can be obtained due to limitations in the measurable quantities, visualization window, and temporal…
Uncertainties from model parameters and model discrepancy from small-scale models impact the accuracy and reliability of predictions of large-scale systems. Inadequate representation of these uncertainties may result in inaccurate and…
Chemical reaction datasets such as USPTO suffer from substantial incompleteness, frequently missing byproducts, co-reactants, and stoichiometric coefficients. This limits their applicability and reliability in downstream applications. Here,…
This paper considers data rate limitations for mean square stabilization of uncertain discrete-time linear systems via finite data rate and lossy channels. For a plant having parametric uncertainties, a necessary condition and a sufficient…
The development of molecular complexity during stellar and planetary formation owes much to the interaction of gas and dust. When the first astrochemical models including solid-state chemistry were developed more than forty years ago, data…