Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study

Accurate knowledge and control of thermal conductivities is central for the efficient design heat storage transfer devices working with deep eutectic solvents (DESs). The addition water a straightforward cost-efficient way tuning many properties DESs. In this work, aqueous solutions reline, ethaline, glyceline are reported first time. non-equilibrium molecular dynamics Müller-Plathe (MP) method was used, along well-established GAFF SPC/E force fields DESs water, respectively. We show that neat in excellent agreement available experimental data. 25 wt% results nearly 2 times higher all A further increase fraction to 75 wt%, causes an ca. 3 times. This behaviour mainly due change microscopic structure (i.e. hydrogen bonding) upon water. Our simulations reveal do not significantly depend on temperature. also strongly system-size. System-sizes bigger larger than 5 nm should be used.