Computer prediction of second harmonic generation at interfaces: NaCl aqueous solution in contact with (101) quartz surfaces
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F25%3A43911225" target="_blank" >RIV/60076658:12310/25:43911225 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0167732225017167?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732225017167?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2025.128539" target="_blank" >10.1016/j.molliq.2025.128539</a>
Alternative languages
Result language
angličtina
Original language name
Computer prediction of second harmonic generation at interfaces: NaCl aqueous solution in contact with (101) quartz surfaces
Original language description
We present a computational approach for processing classical molecular dynamics (CMD) computer simulations of liquids at solid/liquid interfaces to determine the second-order susceptibility χ(2) from the hyperpolarizability β of individual water molecules parameterized by quantum calculations. We apply the method to microscopically flat surfaces, but the results can also be applied to scattering from spherical particles (second-harmonic scattering, SHS) in colloidal dispersions. Our χ(2) values, calculated from molecular trajectories of aqueous NaCl solutions in contact with (101) quartz surfaces, demonstrate the effect of the surface charge density (0 to −0.12 C/m2) and salt concentration (0 to 0.8 M) on the second-order nonlinear response. Moreover, we decompose the total signal into contributions from layers at different distances from the interface, allowing us to distinguish the surface-specific contribution from that of the diffuse layer. Analysis of axial profiles of structural (density, dipolar orientation) and electrostatic (charge density, electric field, electric potential) properties allows us to link them with the optical response. The method can also be applied to other solvents and studies of the impact of different types of dissolved ions and molecules on the non-resonant SH signals. © 2025 Elsevier B.V.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10610 - Biophysics
Result continuities
Project
<a href="/en/project/GA22-02972S" target="_blank" >GA22-02972S: Computer modeling of nonlinear optics signals at interfaces</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2025
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 Molecular Liquids
ISSN
0167-7322
e-ISSN
1873-3166
Volume of the periodical
438
Issue of the periodical within the volume
15 November 2025
Country of publishing house
BE - BELGIUM
Number of pages
15
Pages from-to
"neiveden"
UT code for WoS article
999
EID of the result in the Scopus database
2-s2.0-105018169777