A DPD model of soft spheres with waterlike anomalies and poly(a)morphism
1Departamento de Física, Instituto de Física e Matemática, Universidade Federal de Pelotas, Caixa Postal 354, CEP 96001-970, Pelotas, RS, Brazil. jrbordin@ufpel.edu.br.
Abstract:
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.
Related Concept Videos
Polymers: Molecular Weight Distribution
Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
Polymer Classification: Crystallinity
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
Molecular Weight of Step-Growth Polymers
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...
The Fluid Mosaic Model
Molecular Models


