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An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
Time-dependent kinetic models are ubiquitous in computational science and engineering. The underlying integro-differential equations in these models are high-dimensional, comprised of a six--dimensional phase space, making simulations of…
In this article, we review the analytical and numerical approaches for computing the phase space structures in two degrees-of-freedom Hamiltonian systems that arise in chemical reactions. In particular, these phase space structures are the…
The mathematical expression for the dark matter nuclear recoil event rate in a detector consists of a six dimensional integral over the velocity distribution of dark matter in the detector frame, and over the recoil momentum of the nucleus.…
Turbulent reacting flows occur in a variety of engineering applications such as chemical reactors and power generating equipment (gas turbines and internal combustion engines). Turbulent reacting flows are characterized by two main…
We propose LLMA, an LLM accelerator to losslessly speed up Large Language Model (LLM) inference with references. LLMA is motivated by the observation that there are abundant identical text spans between the decoding result by an LLM and the…
Superradiant decay is accompanied by two kinds of collective lineshifts, an induced shift and the spontaneous "collective Lamb shift." Both form as sum of dipole-dipole interaction-induced level shifts between atoms in the system. We have…
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill relation framework, integrated with Adaptive…
Identifying reaction conditions that are broadly applicable across diverse substrates is a longstanding challenge in chemical and pharmaceutical research. While many methods are available to generate conditions with acceptable performance,…
By use of the recurrent relation approach (RRA) we study the microscopic dynamics of liquid aluminium at T=973 K and develop a theoretical model which satisfies all the corresponding sum rules. The investigation covers the inelastic…
The robustness of dynamical systems against external perturbations is crucial in engineering; however, it is often overlooked for the lack of methods for rapidly computing it. This paper proposes a novel algorithm for estimating the…
This article introduces an analytical formalism for the calculation of the evolution of beam moments and the transverse emittance for beams which are externally injected into plasma wakefield accelerators. This formalism is then applied to…
An experimental study on 55fs laser driven plasma accelerator using mixed gas-jet target with varying plasma density is used to identify the role of different acceleration mechanisms, viz. Direct Laser Acceleration (DLA) and wakefield. At…
The influence of high-enthalpy effects on hypersonic turbulent boundary layers is investigated by means of direct numerical simulations (DNS). A quasi-adiabatic flat-plate air flow at free-stream Mach number equal to 10 is simulated up to…
Realistic nuclear level densities (NLDs) obtained within the spectral distribution method (SDM) are employed to study nuclear processes of astrophysical interest. The merit of SDM lies in the fact that the NLDs corresponding to many body…
We introduce a fully generalized quiescent chemical reactor system in arbitrary space $\vdim =1,2$ or 3, with $n\in\mathbb{N}$ chemical constituents $\alpha_{i}$, where the character of the numerical solution is strongly determined by the…
The dissociation of ligands from proteins and other biomacromolecules occurs over a wide range of timescales. For most pharmaceutically relevant inhibitors, these timescales are far beyond those that are accessible by conventional molecular…
We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation…
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time…