eprintid: 10194608
rev_number: 7
eprint_status: archive
userid: 699
dir: disk0/10/19/46/08
datestamp: 2024-07-16 14:00:00
lastmod: 2024-07-16 14:00:00
status_changed: 2024-07-16 14:00:00
type: article
metadata_visibility: show
sword_depositor: 699
creators_name: Serse, Francesco
creators_name: Bjola, Antoniu
creators_name: Salvalaglio, Matteo
creators_name: Pelucchi, Matteo
title: Unveiling Solvent Effects on β-Scissions through Metadynamics and Mean Force Integration
ispublished: inpress
divisions: UCL
divisions: B04
divisions: F43
note: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
abstract: This study introduces a methodology that combines accelerated molecular dynamics and mean force integration to investigate solvent effects on chemical reaction kinetics. The newly developed methodology is applied to the β-scission of butyl acrylate (BA) dimer in polar (water) and nonpolar (xylene and BA monomer) solvents. The results show that solvation in both polar and nonpolar environments reduces the free energy barrier of activation by ∼4 kcal/mol and decreases the pre-exponential factor 2-fold. Employing a hybrid quantum mechanics/molecular mechanics approach with explicit solvent modeling, we compute kinetic rate constants that better match experimental measurements compared to previous gas-phase calculations. This methodology presents promising potential for accurately predicting kinetic rate constants in liquid-phase polymerization and depolymerization processes.
date: 2024-07-03
date_type: published
publisher: American Chemical Society (ACS)
official_url: http://10.0.103.66/chemrxiv-2024-rn2rz
full_text_type: other
language: eng
verified: verified_manual
elements_id: 2292104
doi: 10.1021/acs.jctc.4c00383
medium: Print-Electronic
lyricists_name: Salvalaglio, Matteo
lyricists_id: MSALV72
actors_name: Salvalaglio, Matteo
actors_id: MSALV72
actors_role: owner
funding_acknowledgements: EP/X033139/1 [UK Research and Innovation]
full_text_status: restricted
publication: Journal of Chemical Theory and Computation
event_location: United States
citation:        Serse, Francesco;    Bjola, Antoniu;    Salvalaglio, Matteo;    Pelucchi, Matteo;      (2024)    Unveiling Solvent Effects on β-Scissions through Metadynamics and Mean Force Integration.                   Journal of Chemical Theory and Computation        10.1021/acs.jctc.4c00383 <https://doi.org/10.1021/acs.jctc.4c00383>.    (In press).   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/10194608/1/paper_bscission_chemrxiv-2.pdf