2018-05-03
10:15 at HCP F 43.4

Thermal blobs: Non-isothermal coarse-graining of complex molecules

Pep Espanol

Dpto. de Física Fundamental, Facultad de Ciencas, Madrid, Spain

Coarse-graining of complex molecules is a way to reach time scales that would be impossible to access through brute force molecular simulations. In this work, we formulate a non-isothermal coarse-grained model for complex molecules from first principles. Each molecule is described in a coarse way by a thermal blob characterised by the position and momentum of the centre of mass of the molecule, together with its internal energy as an additional degree of freedom. The resulting dynamic equations have the structure of the energy conserving Dissipative Particle Dynamics model but with a clear microscopic underpinning. Under suitable approximations, we provide explicit microscopic expressions for each element (entropy, mean force, friction and conductivity coefficients) appearing in the coarse-grained model. These quantities can be computed directly with MD simulations. The proposed non-isothermal coarse-grained model opens up the first principles CG strategy to the study of energy transport issues that are not accessible with current isothermal models.