Layer structure and intermolecular vibrations of water confined within graphite nanoslits

Yu Wei Kuo; Chi Wei Wang; Ping Han Tang; Ten Ming Wu

doi:10.1016/j.cplett.2023.140612

Layer structure and intermolecular vibrations of water confined within graphite nanoslits

Yu Wei Kuo, Chi Wei Wang, Ping Han Tang, Ten Ming Wu^*

^*Corresponding author for this work

Institute of Physics

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

Molecular dynamics simulations were used to study layer structure and intermolecular vibrations of water confined within graphite nanoslits. The confinement effect was investigated by varying the slit width, with water density within the geometric slit space close to that of liquid water. The vibrational density of states (DOS) of nanoconfined water was dissected with the instantaneous-normal-mode (INM) analysis. The translational INM DOS of nanoconfined water shows a linear behavior at low frequencies; however, the components parallel and perpendicular to the confining wall display different behaviors, characterized with a power-law exponent less and larger than one, respectively.

Original language	English
Article number	140612
Journal	Chemical Physics Letters
Volume	825
DOIs	https://doi.org/10.1016/j.cplett.2023.140612
State	Published - 16 Aug 2023

Keywords

Graphite nanoslit
Instantaneous normal mode analysis
Nanoconfined water
Vibrational density of states

Access to Document

10.1016/j.cplett.2023.140612

Cite this

@article{1fa0471cd2a142e795392418b4964fe4,

title = "Layer structure and intermolecular vibrations of water confined within graphite nanoslits",

abstract = "Molecular dynamics simulations were used to study layer structure and intermolecular vibrations of water confined within graphite nanoslits. The confinement effect was investigated by varying the slit width, with water density within the geometric slit space close to that of liquid water. The vibrational density of states (DOS) of nanoconfined water was dissected with the instantaneous-normal-mode (INM) analysis. The translational INM DOS of nanoconfined water shows a linear behavior at low frequencies; however, the components parallel and perpendicular to the confining wall display different behaviors, characterized with a power-law exponent less and larger than one, respectively.",

keywords = "Graphite nanoslit, Instantaneous normal mode analysis, Nanoconfined water, Vibrational density of states",

author = "Kuo, {Yu Wei} and Wang, {Chi Wei} and Tang, {Ping Han} and Wu, {Ten Ming}",

note = "Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

year = "2023",

month = aug,

day = "16",

doi = "10.1016/j.cplett.2023.140612",

language = "English",

volume = "825",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Layer structure and intermolecular vibrations of water confined within graphite nanoslits

AU - Kuo, Yu Wei

AU - Wang, Chi Wei

AU - Tang, Ping Han

AU - Wu, Ten Ming

PY - 2023/8/16

Y1 - 2023/8/16

N2 - Molecular dynamics simulations were used to study layer structure and intermolecular vibrations of water confined within graphite nanoslits. The confinement effect was investigated by varying the slit width, with water density within the geometric slit space close to that of liquid water. The vibrational density of states (DOS) of nanoconfined water was dissected with the instantaneous-normal-mode (INM) analysis. The translational INM DOS of nanoconfined water shows a linear behavior at low frequencies; however, the components parallel and perpendicular to the confining wall display different behaviors, characterized with a power-law exponent less and larger than one, respectively.

AB - Molecular dynamics simulations were used to study layer structure and intermolecular vibrations of water confined within graphite nanoslits. The confinement effect was investigated by varying the slit width, with water density within the geometric slit space close to that of liquid water. The vibrational density of states (DOS) of nanoconfined water was dissected with the instantaneous-normal-mode (INM) analysis. The translational INM DOS of nanoconfined water shows a linear behavior at low frequencies; however, the components parallel and perpendicular to the confining wall display different behaviors, characterized with a power-law exponent less and larger than one, respectively.

KW - Graphite nanoslit

KW - Instantaneous normal mode analysis

KW - Nanoconfined water

KW - Vibrational density of states

UR - http://www.scopus.com/inward/record.url?scp=85160576718&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2023.140612

DO - 10.1016/j.cplett.2023.140612

M3 - Article

AN - SCOPUS:85160576718

SN - 0009-2614

VL - 825

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 140612

ER -

Layer structure and intermolecular vibrations of water confined within graphite nanoslits

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this