Thermodiffusive desalination.

Desalination could solve the grand challenge of water scarcity, but materials-based and conventional thermal desalination methods generally suffer from scaling, fouling and materials degradation. Here, we propose and assess thermodiffusive desalination (TDD), a method that operates entirely in the liquid phase and notably excludes evaporation, freezing, membranes, or ion-adsorbing materials. Thermodiffusion is the migration of species under a temperature gradient and can be driven by thermal energy ubiquitous in the environment. Experimentally, a 450 ppm concentration drop was achieved by thermodiffusive separation when passing a NaCl/H2O solution through a single channel. This was further increased through re-circulation as a proof of concept for TDD. We also demonstrate via molecular dynamics and experiments that TDD in multi-component seawater is more amenable than in binary NaCl/H2O solutions. Numerically, we show that a scalable cascaded channel structure can further amplify thermodiffusive separation, achieving a concentration drop of 25000 ppm with a recovery rate of 10%. The minimum electric power consumption in this setup can be as low as 3 Whe m-3, which is only 1% of the theoretical minimum energy for desalination. TDD has potential in areas with abundant thermal energy but limited electrical power resources and can contribute to alleviating global freshwater scarcity.

Modeling thermodiffusion in aqueous sodium chloride solutions-Which water model is best?

Thermodiffusion is the migration of a species due to a temperature gradient and is the driving phenomenon in many applications ranging from early cancer detection to uranium enrichment. Molecular dynamics (MD) simulations can be a useful tool for exploring the rather complex thermodiffusive behavior of species, such as proteins and ions. However, current MD models of thermodiffusion in aqueous ionic solutions struggle to quantitatively predict the Soret coefficient, which indicates the magnitude and direction of species migration under a temperature gradient. In this work, we aim to improve the accuracy of MD thermodiffusion models by assessing how well different water models can recreate thermodiffusion in a benchmark aqueous NaCl solution. We tested four of the best available rigid non-polarizable water models (TIP3P-FB, TIP4P-FB, OPC3, and OPC) and the commonly used TIP3P and SPC/E water models for their ability to predict the inversion temperature and Soret coefficient in 0.5, 2, and 4M aqueous NaCl solutions. Each water model predicted a noticeably different ion distribution yielding different inversion temperatures and magnitudes of the Soret coefficient. By comparing the modeled Soret coefficients to published experimental values, we determine TIP3P-FB to be the water model that best recreates thermodiffusion in aqueous NaCl solutions. Our findings can aid future works in selecting the most accurate rigid non-polarizable water model, including water and ion parameters for investigating thermodiffusion through MD simulations.