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In computational materials science, mechanical properties are typically extracted from simulations by means of analysis routines that seek to mimic their experimental counterparts. However, simulated data often exhibit uncertainties that…
We present a new numerical algorithm based on a relative energy scaling for collisional kinetic equations allowing to study numerically their long time behavior, without the usual problems related to the change of scales in velocity…
A significant problem associated with batteries is the rapid reduction of charge-storage capacity with increasing charge/discharge rate. For example, improving this rate-performance is required for fast-charging of car batteries.…
The characterization of out-of-local-thermal-equilibrium plasmas requires the use of collisional-radiative kinetic equations. This leads to the solution of large linear systems, for which statistical treatments such as configuration average…
Data centers have become one of the major energy consumers, making their low-carbon operations critical to achieving global carbon neutrality. Although distributed data centers have the potential to reduce costs and emissions through…
Recent efforts for the improvement of the accuracy of physics data libraries used in particle transport are summarized. Results are reported about a large scale validation analysis of atomic parameters used by major Monte Carlo systems…
A simple model for evaluating the thermal atomic transfer rates in nanosystems [EPL 94, 40002 (2011)] was developed to predict the chemical reaction rates of nanosystems with small gas molecules. The accuracy of the model was verified by MD…
Reduction of detailed chemical reaction mechanisms is one of the key methods for mitigating the computational cost of reactive flow simulations. Exploitation of species and elementary reaction sparsity ensures the compactness of the reduced…
In this work we are concerned with the inverse problem of the estimation of modeling parameters for a reactive bimolecular transport based on experimental data that is non-uniformly distributed along the interval where the process takes…
In carbon-therapy, the interaction of the incoming beam with human tissues may lead to the production of a large amount of nuclear fragments and secondary light particles. An accurate estimation of the biological dose deposited into the…
Atomistic simulations often rely on interatomic potentials to access greater time- and length- scales than those accessible to first principles methods such as density functional theory (DFT). However, since a parameterised potential…
Dispatching mobile resources such as repair crews and mobile emergency generators is essential for the rapid restoration of distribution systems after extreme events. However, the restoration process is affected by various uncertain factors…
The microstructure of materials evolves through chemical reactions and mechanical stress, often strongly coupled in phenomena such as pressure solution or crystallization pressure. This article presents MASKE: a simulator to address the…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
Computational chemistry has become an important complement to experimental measurements. In order to choose among the multitude of the existing approximations, it is common to use benchmark data sets, and to issue recommendations based on…
In High Energy Physics, detailed calorimeter simulations and reconstructions are essential for accurate energy measurements and particle identification, but their high granularity makes them computationally expensive. Developing data-driven…
In a conventional light water reactor loaded with a range of uranium and plutonium-based fuel mixtures, the variation in antineutrino production over the cycle reflects both the initial core fissile inventory and its evolution. Under the…
Variations of physical and chemical characteristics of biomass reduce equipment utilization and increase operational costs of biomass processing. Biomass processing facilities use sensors to monitor the changes in biomass characteristics.…
In this work we compare Monte Carlo (MC) simulations of electron transport properties with reflection electron energy loss measurements in diamond and graphite films. We assess the impact of different approximations of the dielectric…
The gas-phase chemistry of dark clouds has been studied with a treatment of uncertainties caused both by errors in individual rate coefficients and uncertainties in physical conditions. Moreover, a sensitivity analysis has been employed to…