Computer prediction of second harmonic generation at interfaces: NaCl aqueous solution in contact with (101) quartz surfaces

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Computer prediction of second harmonic generation at interfaces: NaCl aqueous solution in contact with (101) quartz surfaces

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Computer prediction of second harmonic generation at interfaces: NaCl aqueous solution in contact with (101) quartz surfaces

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10610 - Biophysics

Projekt

<a href="/cs/project/GA22-02972S" target="_blank" >GA22-02972S: Počítačové modelování nelineárních optických signálů na rozhraních</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

438

Číslo periodika v rámci svazku

15 November 2025

Stát vydavatele periodika

BE - Belgické království

Počet stran výsledku

15

Strana od-do

"neiveden"

Kód UT WoS článku

999

EID výsledku v databázi Scopus

2-s2.0-105018169777