Molecular collisions, from warm to ultracold.

Faraday Discuss

Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St., Cambridge, Massachusetts 02138, USA.

Published: March 2010

AI Article Synopsis

  • The article compares molecular collisions, focusing on reactive collisions, in both "warm" conditions and ultracold environments, where deBroglie wavelengths are longer than interaction ranges.
  • Ultracold collisions are more sensitive to initial interactions, allowing for potential control through external fields to influence reactions.
  • Despite this potential, ultracold collisions face limitations in observable dynamics due to kinematic constraints, while exit dynamics in exoergic reactions resemble those in warmer collisions.

Article Abstract

This introductory article contrasts molecular collisions, particularly reactive collisions, in the familiar "warm" domain with the ultracold regime where the relative deBroglie wavelengths become long compared with the range of interaction of the collision partners. Ultracold collisions have much greater sensitivity to entrance channel interactions, so offer the prospect of tuning by external fields to control onset of reaction. However, for ultracold collisions, kinematic constraints impose severe limitations on the observable dynamical properties. In the exit channel for appreciably exoergic reactions, the deBroglie wavelengths become short, so the exit dynamics are much like those for warm collisions. Reactions of alkali dimers, halides, and monoxide molecules are discussed that seem especially congenial for cold collision studies.

Download full-text PDF

Source
http://dx.doi.org/10.1039/b910118gDOI Listing

Publication Analysis

Top Keywords

molecular collisions
8
debroglie wavelengths
8
ultracold collisions
8
collisions
5
collisions warm
4
ultracold
4
warm ultracold
4
ultracold introductory
4
introductory article
4
article contrasts
4

Similar Publications

Full Quantum Dynamics Study for H Atom Scattering from Graphen.

J Phys Chem A

January 2025

Université Paris-Saclay, CNRS, Institut des Sciences Moléculaires d'Orsay UMR 8214, 91405 Orsay, France.

This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during atom surface collision. In our previous work [Shi, L.; 2023, 159, 194102], starting from a cell with 24 carbon atoms treated periodically, we have achieved quantum dynamics (QD) simulations with a reduced-dimensional model (15D) and a simulation in full dimensionality (75D).

View Article and Find Full Text PDF

To clarify the effect of heating rate on the thermal decomposition process of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), this study employs molecular dynamic simulations to investigate the thermal decomposition of TATB at heating rates of 20, 40, 60, and 80 K/ps. The initial temperature is uniformly set to 300 K, while the final temperature is set to 3000 K. Results indicate that within the temperature range of 300-3000 K, the thermal decomposition rate of TATB decreases with increasing heating rate, whereas the initial decomposition temperature of TATB increases, consistent with the experimental pattern.

View Article and Find Full Text PDF

We present an algorithm that combines quantum scattering calculations with probabilistic machine-learning models to predict quantum dynamics rate coefficients for a large number of state-to-state transitions in molecule-molecule collisions much faster than with direct solutions of the Schrödinger equation. By utilizing the predictive power of Gaussian process regression with kernels, optimized to make accurate predictions outside of the input parameter space, the present strategy reduces the computational cost by about 75%, with an accuracy within 5%. Our method uses temperature dependences of rate coefficients for transitions from the isolated states of initial rotational angular momentum j, determined via explicit calculations, to predict the temperature dependences of rate coefficients for other values of j.

View Article and Find Full Text PDF

Occult collision tumor of the gastroesophageal junction comprising adenocarcinomas with distinct molecular profiles.

Cancer Genet

January 2025

Department of Pathology and Laboratory Medicine, Robert Wood Johnson Medical School, Rutgers, The State University of New Jersey, New Brunswick, NJ, USA; Rutgers Cancer Institute, Rutgers, The State University of New Jersey, New Brunswick, NJ, USA.

Collision tumors, characterized by the coexistence of two unique neoplasms in close approximation, are rare and pose diagnostic challenges. This is particularly true when the unique neoplasms are of the same histologic type. Here we report such a case where comprehensive tumor profiling by next generation sequencing (NGS) as well as immunohistochemistry revealed two independent adenocarcinomas comprising what was initially diagnosed as a single adenocarcinoma of the gastroesophageal (GEJ) junction.

View Article and Find Full Text PDF

Unraveling the Meaning of Effective Uptake Coefficients in Multiphase and Aerosol Chemistry.

Acc Chem Res

January 2025

Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

ConspectusReactions of gas phase molecules with surfaces play key roles in atmospheric and environmental chemistry. Reactive uptake coefficients (γ), the fraction of gas-surface collisions that yield a reaction, are used to quantify the kinetics in these heterogeneous and multiphase systems. Unlike rate coefficients for homogeneous gas- or liquid-phase reactions, uptake coefficients are system- and observation-dependent quantities that depend upon a multitude of underlying elementary steps.

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!