The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders
of magnitude lower than in the thermodynamic limit. It is therefore essential to correct …

Nanoconfinement can drastically change the behavior of liquids, puzzling us with
counterintuitive properties. It is relevant in applications, including decontamination and …

Some geothermal formations may contain a large concentration of CO2 and a very high
vertical temperature gradient. It is likely that there may be significant variation in the CO2 …

In this work we propose a methodology, based on molecular dynamics simulations, to
quantify the influence of segregation and thermodiffusion on the initial state distribution of …

Compositional grading within a mixture has a strong impact on the evaluation of the pre-
exploitation distribution of hydrocarbons in underground layers and sediments …

The components of a fluid mixture may segregate due to the Soret effect, a coupling
phenomenon in which mass flux can be induced by a thermal gradient. In this work, we …

The boundary-driven molecular modeling strategy to evaluate mass transport coefficients of
fluids in nanoconfined media is revisited and expanded to multicomponent mixtures. The …

Thermal gradients induce thermodiffusion, the Ludwig–Soret effect, which might be
exploited in biotechnological, chemical, micro and nanofluidic applications. It has been …

In this paper, direct non-equilibrium molecular dynamics simulation is developed to
investigate thermal conductivity and thermal diffusion factors of confined binary mixtures of …

We investigate particle separation driven by thermal gradients across solid state nanopores
using a combined molecular dynamics simulation, non-equilibrium thermodynamics theory …