Methods for the Simulation of the Slowing of Low-Energy Electrons in Water.

J Comput Chem

Dalton Cumbrian Facility, West Lakes Science and Technology Park, Moor Row, CA24 3HA, United Kingdom.

Published: October 2018

A computational Monte Carlo simulation approach for modeling the thermalization of low-energy electrons is presented. The simulation methods rely on, and use, experimentally based cross sections for elastic and inelastic collisions. To demonstrate the different simulation options, average numbers of interactions and the range of low-energy electrons with initial energies ranging from 1 to 20 eV are calculated for density normalized gaseous water. Experimental gas-phase cross sections for (subexcitation) electrons of energies in the range of 1-20 eV were taken from the compilation of Hayashi. The ballistic collision-by-collision simulations provide information on the intricacies of the thermalization processes not available experimentally. © 2018 Wiley Periodicals, Inc.

Download full-text PDF

Source
http://dx.doi.org/10.1002/jcc.25536DOI Listing

Publication Analysis

Top Keywords

low-energy electrons
12
cross sections
8
methods simulation
4
simulation slowing
4
slowing low-energy
4
electrons
4
electrons water
4
water computational
4
computational monte
4
monte carlo
4

Similar Publications

Iron-sulfur clusters: the road to room temperature.

J Biol Inorg Chem

January 2025

Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USA.

Iron-sulfur proteins perform a wide variety of reactions central to the metabolisms of all living organisms. Foundational to their reaction chemistry are the rich electronic structures of their constituent Fe-S clusters, which differ in important ways from the active sites of mononuclear Fe enzymes. In this perspective, we summarize the essential electronic structure features that make Fe-S clusters unique, and point to the need for studies aimed at understanding the electronic basis for their reactivity under physiological conditions.

View Article and Find Full Text PDF

Oligomerized Electron Acceptors with Alkynyl Linkages to Suppress Electron-Photon Coupling for Low-Energy-Loss Organic Solar Cells.

Angew Chem Int Ed Engl

January 2025

Beijing University of Chemical Technology, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, 100190, Beijing, CHINA.

Oligomerized electron acceptors, featuring molecular weights akin to polymers and well-defined chemical structures, have emerged as promising candidates for organic solar cells (OSCs) due to their consistent batch-to-batch reproducibility and improved thermal stability. In this study, we developed a series of oligomerized electron acceptors incorporating alkynyl linkages via an efficient Sonogashira coupling reaction between alkyne-substituted Y-type precursors and multi-substituted iodobenzenes. This method produced monomeric (S-Alkyne-YF), dimeric (D-Alkyne-YF), and trimeric (T-Alkyne-YF) configurations, enabling systematic control over molecular size and substituent arms.

View Article and Find Full Text PDF

Ultrafast Infrared Plasmonics.

Adv Mater

January 2025

CAS Key Laboratory of Nanophotonic Materials and Devices, CAS Key Laboratory of Standardization and Measurement for Nanotechnology, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Beijing, 100190, China.

Ultrafast plasmonics represents a cutting-edge frontier in light-matter interactions, providing a unique platform to study electronic interactions and collective motions across femtosecond to picosecond timescales. In the infrared regime, where energy aligns with the rearrangements of low-energy electrons, molecular vibrations, and thermal fluctuations, ultrafast plasmonics can be a powerful tool for revealing ultrafast electronic phase transitions, controlling molecular reactions, and driving subwavelength thermal processes. Here, the evolution of ultrafast infrared plasmonics, discussing the recent progress in their manipulation, detection, and applications is reviewed.

View Article and Find Full Text PDF

Elucidating the significance of low-energy electrons in the rupture of DNA/RNA and the process involved in it is crucial in the field of radiation therapy. Capturing of the incident electron in one of the empty molecular orbitals and the formation of a temporary negative ion (TNI) is considered to be a stepping stone towards the lesion of DNA/RNA. This TNI formation manifests itself as a resonance peak in the cross-sections determined for the electron-molecule interaction.

View Article and Find Full Text PDF

Understanding the relationship between structure regulation and electrochemical performance is key to developing efficient and sustainable sodium-ion batteries (SIBs) materials. Herein, seven Cobalt-M-based (M=V, Mn, Fe, Co, Ni, Cu, Zn) Prussian blue analogues (CoM-PBAs) are designed as anodes for SIBs via a universal low-energy co-precipitation approach with the strategic inclusion of 3d transition metals. Density Functional Theory (DFT) simulation and experimental validation reveal that a moderate p-band center of cyanide linkages (-CN-) is more favorable for Na+ intercalation and diffusion, while the d-band center of metal cations is linearly related to electrode stability.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!