Addressing Temperature Transferability of structure based Coarse Graining Models*

Systematically derived coarse grained (CG) models for molecular liquids do not inherently guarantee transferability to a state point different from its reference, especially when derived on the basis of structure based CG methods like Inverse Monte Carlo (IMC). Several efforts made in the past years to improve the transferability of these models focused on including thermodynamic constraints or on the application of multistate parametrization. Das and Andersen (DA) proposed a new Ansatz.[1] They derived a correction term added to the system's Hamiltonian to reproduce the virial pressure and the volume fluctuations of the reference system in the CG resolution which does not require further adjustment of the effective pair potential.
Our work discusses the possibility to achieve temperature transferability with IMC models for selected alkanes following the optimization of the DA approach as proposed by Dunn and Noid (DN).[2] [3] The work focuses on a novel approach to determine the DN correction term for different state points by linear interpolation.

[1] Das A., Andersen H. C., J.Chem. Phys (JCP), 132 (2010) [2] Dunn N. J. H., Noid W. G., JCP, 143 (2015) [3] Dunn N. J. H., Noid W. G, JCP, 144 (2016)