Electric Field and Temperature Effects on the Ab Initio Spectroscopy of Liquid Methanol

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F21%3A00555332" target="_blank" >RIV/68081707:_____/21:00555332 - isvavai.cz</a>

Result on the web

<a href="https://www.mdpi.com/2076-3417/11/12/5457" target="_blank" >https://www.mdpi.com/2076-3417/11/12/5457</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/app11125457" target="_blank" >10.3390/app11125457</a>

Result language

angličtina

Original language name

Electric Field and Temperature Effects on the Ab Initio Spectroscopy of Liquid Methanol

Original language description

Although many H-bonded systems have been extensively investigated by means of infrared (IR) spectroscopy, the vibrational response to externally applied electric fields of polar liquids remains poorly investigated. However, local electric fields along with quantum-mechanical interactions rule the behavior of H-bonded samples at the molecular level. Among the many H-bonded systems, liquid methanol holds a key place in that it exhibits a very simple H-bond network where, on average, each molecule acts as a single H-bond donor and, at the same time, as a single H-bond acceptor. Here we report on the IR spectra emerging from a series of state-of-the-art ab initio molecular dynamics simulations of bulk liquid methanol under the action of static and homogeneous electric fields. In addition, the same analysis is here conducted in the absence of the external field and for different temperatures. Although some electric-field-induced effects resemble the response of other polar liquids (such as the global contraction of the IR spectrum upon field exposure), it turns out that, distinctly from water, the electrofreezing phenomenon is unlikely to happen in liquid methanol. Finally, we provide atomistic analyses magnifying the completely different nature of electric-field- and temperature-induced effects on bulk liquid methanol and on its vibrational response.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10406 - Analytical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2021

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Applied Sciences-Basel

ISSN

2076-3417

e-ISSN

2076-3417

Volume of the periodical

11

Issue of the periodical within the volume

12

Country of publishing house

CH - SWITZERLAND

Number of pages

14

Pages from-to

5457

UT code for WoS article

000665913700001

EID of the result in the Scopus database

2-s2.0-85108606736