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

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.

On the time-dependent electrolyte Seebeck effect.

Single-ion Soret coefficients α characterize the tendency of ions in an electrolyte solution to move in a thermal gradient. When these coefficients differ between cations and anions, an electric field can be generated. For this so-called electrolyte Seebeck effect to occur, different thermodiffusive fluxes need to be blocked by boundaries-electrodes, for example.

Influence of Periodontal Disease on cardiovascular markers in Diabetes Mellitus patients.

The objective of the present study was to establish if individuals with Diabetes Mellitus (DM2) and periodontal diseases (gingivitis or periodontitis) presented an increase in the concentration of modified LDL (moLDL) and what is the influence of periodontal treatment on the decrease of moLDL particles with consequent improvement in the parameters of DM2. Twenty-four diabetic patients with periodontitis (Group 1) and twenty-four diabetic patients with gingivitis (Group 2) were followed up for a period of 12 months. Group 1 was treated with periodontal debridement, and Group 2 received supra-gingival scaling and prophylaxis.

Thermodiffusion of Monovalent Organic Salts in Water.

The ionic Soret effect induced by temperature gradients is investigated in organic electrolytes (tetramethylammonium and tetrabutylammonium hydroxides) dispersed in water using a holographic grating experiment. We report the influences of temperature and salt concentrations on the Soret, diffusion, and thermal diffusion coefficients. Experimental results to the thermal diffusion coefficient are compared with a theoretical description for thermodiffusion of Brownian particles in liquids based in the thermal expansion of the liquid solution.