Multi-particle collision dynamics for a coarse-grained model of soft colloids

被引:6
|
作者
Ruiz-Franco, Jose [1 ,2 ]
Jaramillo-Cano, Diego [3 ]
Camargo, Manuel [4 ,5 ]
Likos, Christos N. [3 ]
Zaccarelli, Emanuela [1 ,2 ]
机构
[1] Sapienza Univ Rome, CNR, ISC, Piazzale A Moro 2, I-00185 Rome, Italy
[2] Sapienza Univ Rome, Dipartimento Fis, Piazzale A Moro 2, I-00185 Rome, Italy
[3] Univ Vienna, Fac Phys, Boltzmanngasse 5, A-1090 Vienna, Austria
[4] Univ Antonio Narino, FIMEB, Campus Farallones,Km 18 Via Cali Jamundi, Cali 760030, Colombia
[5] Univ Antonio Narino, CICBA, Campus Farallones,Km 18 Via Cali Jamundi, Cali 760030, Colombia
来源
JOURNAL OF CHEMICAL PHYSICS | 2019年 / 151卷 / 07期
基金
欧洲研究理事会; 欧盟地平线“2020”;
关键词
POLYMER-SOLUTIONS; SIMULATION; HYDRODYNAMICS; CHAIN; SHAPE;
D O I
10.1063/1.5113588
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The growing interest in the dynamical properties of colloidal suspensions, both in equilibrium and under an external drive such as shear or pressure flow, requires the development of accurate methods to correctly include hydrodynamic effects due to the suspension in a solvent. In the present work, we generalize Multiparticle Collision Dynamics (MPCD) to be able to deal with soft, polymeric colloids. Our methods build on the knowledge of the monomer density profile that can be obtained from monomer-resolved simulations without hydrodynamics or from theoretical arguments. We hereby propose two different approaches. The first one simply extends the MPCD method by including in the simulations effective monomers with a given density profile, thus neglecting monomer-monomer interactions. The second one considers the macromolecule as a single penetrable soft colloid (PSC), which is permeated by an inhomogeneous distribution of solvent particles. By defining an appropriate set of rules to control the collision events between the solvent and the soft colloid, both linear and angular momenta are exchanged. We apply these methods to the case of linear chains and star polymers for varying monomer lengths and arm number, respectively, and compare the results for the dynamical properties with those obtained within monomer-resolved simulations. We find that the effective monomer method works well for linear chains, while the PSC method provides very good results for stars. These methods pave the way to extend MPCD treatments to complex macromolecular objects such as microgels or dendrimers and to work with soft colloids at finite concentrations.
引用
收藏
页数:13
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