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

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  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Molecular Dynamics
  • Keywords: Thermodiffusion; Soret and Seebeck effects; molecular dynamics;

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  • 1 Universidade de São Paulo

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

LEANDRO FRANCO

Universidade de São Paulo

Abstract

An approach to investigate the physical parameters related to ion thermodiffusion (Soret and Seebeck) in aqueous solutions using Molecular Dynamics (MD).

MD Simulations of infinitely diluted ions (K+, Na+, TMA+, TBA+, Cl-, OH-) in aqueous solutions in different temperatures.

Calculated properties were compared with experimental data available from optical measurements and showed good agreement revealing excellent theoretical predictability of salt thermodiffusion properties.

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.

The present approach has potential applications in designing electrolytes for ionic thermoelectric devices in order to harvest energy and thermoelectricity in biological nanofluids.

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Author

LEANDRO FRANCO

Oi Kalil, ótima pergunta. Infelizmente não deu tempo de falar sobre a difusão de massa dos íons. De fato a Dinâmica Molecular clássica não é adequada para o cálculos dos coeficientes de difusão dos íons hidrônio e hidróxido, pois esse difundem na solução por meio de um mecanismo conhecido por efeito Grothus. Os valores que calculamos ficaram bastante subestimados em relação aos valores experimentais da literatura. Para contornar essa questão, adotamos os valores experimentais de H+ e OH- para realizar os cálculos dos coeficientes dos sais compostos por esses contra-íons. 

Kalil Bernardino

Obrigado pela resposta, Leandro!

E mais uma vez parabéns pela sua didática!