Related papers: Estimating Reaction Rate Constants from Impedance …
The quasi-steady state approximation and time-scale separation are commonly applied methods to simplify models of biochemical reaction networks based on ordinary differential equations (ODEs). The concentrations of the "fast" species are…
We explore efficient estimation of statistical quantities, particularly rare event probabilities, for stochastic reaction networks. Consequently, we propose an importance sampling (IS) approach to improve the Monte Carlo (MC) estimator…
We review two recently developed efficient methods for calculating rate constants of processes dominated by rare events in high-dimensional complex systems. The first is transition interface sampling (TIS), based on the measurement of…
Phase Resolved Optical Emission Spectroscopy (PROES) measurements combined with 1d3v Particle-in-Cell/Monte Carlo Collision (PIC/MCC) simulations are performed to investigate the excitation dynamics in low-pressure capacitively coupled…
In this paper, we study the performance of an energy efficient wireless communication system, assisted by a finite-element-intelligent reflecting surface (IRS). With no instantaneous channel state information (CSI) at the transmitter, we…
In the presence of multiscale dynamics in a reaction network, direct simulation methods become inefficient as they can only advance the system on the smallest scale. This work presents stochastic averaging techniques to accelerate…
Atoms and molecules often react at different rates depending on their internal quantum states. Thus, controlling which internal states are populated can be used to manipulate the reactivity and can lead to a more detailed understanding of…
Absorbing a focused, femtosecond X-ray pulse from a Free-Electron Laser (FEL) can lead to extreme electronic excitations in solids. This excitation drives changes of the electronic system over the course of the pulse duration and the…
The rate constants required to model the OH$^+$ observations in different regions of the interstellar medium have been determined using state of the art quantum methods. First, state-to-state rate constants for the H$_2(v=0,J=0,1)$+…
Functional properties of mixed ionic electronic conductors (MIECs) can be radically modified by (de)insertion of mobile charged defects. A complete control of this dynamic behaviour has multiple applications in a myriad of fields including…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
In the modelling of stochastic phenomena, such as quasi-reaction systems, parameter estimation of kinetic rates can be challenging, particularly when the time gap between consecutive measurements is large. Local linear approximation…
The promise of increasing channel counts in high density ($> 10^4$) neural Microelectrode Arrays (MEAs) for high resolution recording comes with the curse of developing faster characterization strategies for concurrent acquisition of…
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.…
We propose an efficient method to compute reaction rate constants of thermally activated processes occurring in many-body systems at finite temperature. The method consists in two steps: first, paths are sampled using a transition path…
The toolbox for time-resolved direct measurements of electron dynamics covers a variety of methods. Since the experimental effort is increasing rapidly with achievable time resolution, there is an urge for simple and robust measurement…
Inhomogeneous current and temperature distributions are harmful to the durability of the solid oxide electrolysis cell (SOEC). Segmented SOEC experiments reveal that a high steam utilization, which is favorable for system efficiency, leads…
Electrolyte decomposition reactions on Li-ion battery electrodes contribute to the formation of solid electrolyte interphase (SEI) layers. These SEI layers are one of the known causes for the loss in battery voltage and capacity over…
We presents an approach for early cycle classification of lithium-ion batteries into high and low-performing categories, coupled with the prediction of their remaining useful life (RUL) using a linear lasso technique. Traditional methods…
The hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) play an important role in hydrogen based energy conversion. Recently, the frustrating performance in alkaline media raised debates on the relevant mechanism,…