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A DPD model of soft spheres with waterlike anomalies and poly(a)morphism. | LitMetric

A DPD model of soft spheres with waterlike anomalies and poly(a)morphism.

Soft Matter

Departamento de Física, Instituto de Física e Matemática, Universidade Federal de Pelotas, Caixa Postal 354, CEP 96001-970, Pelotas, RS, Brazil.

Published: October 2023

Core-softened approaches have been employed to understand the behavior of a large variety of systems in soft condensed matter, from biological molecules to colloidal crystals, glassy phases, and water-like anomalies. At the same time, dissipative particle dynamics (DPD) is a powerful tool suitable for studying larger length and time scales. In this sense, we propose a simple model of soft molecules that exhibits a wide range of interesting phenomena: polyamorphism, with three amorphous phases, polymorphysm, including a recently found gyroid phase and a cubic diamond structure, reentrant liquid phase, and density, diffusion, and structural water-like anomalies. Each molecule is constituted by two collapsing beads, representing a harder central core and a softer corona. This induces a competition between distinct conformations that leads to their unique behavior. This provides a basis for the development of more accurate water-like DPD models that can then be parameterized for specific systems and even used to model and understand the self-assembly of colloidal crystals.

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Source
http://dx.doi.org/10.1039/d3sm00972fDOI Listing

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