Phase behaviour of coarse-grained fluids

TL;DR

This paper investigates the phase behavior of a novel coarse-grained fluid model, revealing unique phenomena like broad liquid ranges and negative thermal expansion, thus enhancing understanding of complex condensed matter systems.

Contribution

It introduces a new coarse-grained model with distinct phase behaviors, expanding the understanding of how simplified potentials relate to complex condensed matter phenomena.

Findings

The model exhibits a broad liquid phase range.

It shows negative thermal expansion in the solid phase.

Displays anomalies like volume contraction on fusion.

Abstract

Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG) statistical models are being developed, providing a dramatic reduction in computational complexity. CG models provide an intermediate step in the complex statistical framework of linking the thermodynamics of condensed phases with the properties of their constituent atoms and molecules. These allow us to offload part of the problem to the CG model itself and reformulate the remainder in terms of reduced CG phase space. However, such exchange of pawns to chess pieces, or ``Hamiltonian renormalization'', is a radical step and the thermodynamics of the primary atomic and CG models could be markedly different. Here, we present a comprehensive study of the phase diagram including binodal and interfacial properties of a novel soft CG model, which includes finite-range attraction and supports liquid phases. Although the model is rooted in similar arguments to the Lennard-Jones (LJ) atomic pair potential, its phase behaviour is qualitatively different from that of LJ and features several anomalies such as an unusually broad liquid range, change in concavity of the liquid coexistence branch with variation of the model parameters, volume contraction on fusion, temperature of maximum density in the liquid phase and negative thermal expansion in the solid phase. These results provide new insight into the connection between simple potential models and complex emergent condensed matter phenomena.