Phase-Sensitive Vibrational SFG Spectra from Simple Classical Force Field Molecular Dynamics Simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F20%3A43901133" target="_blank" >RIV/60076658:12310/20:43901133 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.0c03576" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.0c03576</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.0c03576" target="_blank" >10.1021/acs.jpcc.0c03576</a>
Alternative languages
Result language
angličtina
Original language name
Phase-Sensitive Vibrational SFG Spectra from Simple Classical Force Field Molecular Dynamics Simulations
Original language description
We show that phase-sensitive vibrational sum frequency generation (SFG) spectra of solid/water and air/water interfaces, neutral and charged, can be successfully predicted using classical molecular dynamics (CMD) simulations in combination with simple nonpolarizable force fields (FFs). This can be achieved when employing velocity-velocity autocorrelation functions weighted by parameterized Raman and atomic polar tensors for the computation of the SFG. This procedure avoids computing polarizability tensors and dipole moments using either costly ab initio molecular dynamics (AIMD) simulations or CMD simulations with more complex and computationally demanding FFs. Such a methodology paves the way to a broad usage and computationally low-cost theoretical SFG spectroscopy, as even flexible nonpolarizable water models and common FFs for inorganic surfaces can provide good predictions of the SFG spectra, in rather good qualitative agreement with AIMD and/or experiments. The strongly reduced computational cost in our approach opens the possibility to study larger systems for long periods of time, for example, allowing a detailed characterization of the electric double-layer formation at interfaces with "environmentally relevant" ionic concentrations (mM), extracting fingerprints by theoretical CMD-SFG spectroscopy.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA17-10734S" target="_blank" >GA17-10734S: Molecular description of phenomena in electrical double layer - prediction and interpretation of experimental data by computer simulations</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry C
ISSN
1932-7447
e-ISSN
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Volume of the periodical
124
Issue of the periodical within the volume
28
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
15253-15263
UT code for WoS article
000551543800033
EID of the result in the Scopus database
2-s2.0-85089263723