Advanced search
Start date
Betweenand
Related content
(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions

Full text
Author(s):
Franco, Leandro Rezende [1] ; Sehnem, Andre Luiz [1] ; Neto, Antonio Martins Figueiredo [1] ; Coutinho, Kaline [1]
Total Authors: 4
Affiliation:
[1] Univ Sao Paulo, Inst Fis, Cidade Univ, BR-05508090 Sao Paulo, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION; v. 17, n. 6, p. 3539-3553, JUN 8 2021.
Web of Science Citations: 1
Abstract

An approach to investigate the physical parameters related to ion thermodiffusion in aqueous solutions is proposed herein by calculating the equilibrium hydration free energy and the self-diffusion coefficient as a function of temperature, ranging from 293 to 353 K, using molecular dynamics simulations of infinitely diluted ions in aqueous solutions. Several ion force field parameters are used in the simulations, and new parameters are proposed for some ions to better describe their hydration free energy. Such a theoretical framework enables the calculation of some single-ion properties, such as heat of transport, Soret coefficient, and mass current density, as well as properties of salts, such as effective mass and thermal diffusion, Soret and Seebeck, coefficients. These calculated properties are compared with experimental data available from optical measurements and showed good agreement revealing an excellent theoretical predictability of salt thermodiffusion properties. Differences in single-ion Soret and self-diffusion coefficients of anions and cations give rise to a thermoelectric field, which affects the system response that is quantified by the Seebeck coefficient. The fast and slow Seebeck coefficients are calculated and discussed, resulting in values with mV/K order of magnitude, as observed in experiments involving several salts, such as K+Cl-, Na+Cl-, H+Cl-, Na+OH-, TMA(+)OH(-), and TBA(+)OH(-). The present approach can be adopted for any ion or charged particle dispersed in water with the aim of predicting the thermoelectric field induced through the fluid. It has potential applications in designing electrolytes for ionic thermoelectric devices in order to harvest energy and thermoelectricity in biological nanofluids. (AU)

FAPESP's process: 16/24531-3 - Structural and biophysics properties of native and modified lipoproteins
Grantee:Antonio Martins Figueiredo Neto
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 19/10433-8 - Simulation and Structural Modeling of Oriented Liquid Crystals using Small-Angle Scattering Methodsng
Grantee:André Luiz Sehnem
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications
Grantee:Juarez Lopes Ferreira da Silva
Support Opportunities: Research Grants - Research Centers in Engineering Program
FAPESP's process: 14/50983-3 - INCT 2014: complex fluids
Grantee:Antonio Martins Figueiredo Neto
Support Opportunities: Research Projects - Thematic Grants