Abstract
.Inverse patchy colloids are patchy particles with differently charged surface regions. In this paper we focus on inverse patchy colloids with two different polar patches and an oppositely charged equatorial belt, and we describe a model and a reliable and efficient numerical algorithm that can be applied to investigate the properties of these particles in molecular dynamics simulations.Graphical abstract
Highlights
Colloids with differently charged surface regions can be generally described as charged patchy particles; in order to distinguish them from conventional patchy particles [1,2], they are often referred to as inverse patchy colloids (IPCs) [3]
Similar to conventional patchy colloids, IPCs are characterized by non-isotropic interaction patterns and a reduced bonding valence; IPCs are considered as a different class of systems because, while the behavior of conventional patchy systems is dominated only by an orientation-dependent attraction, IPC systems are characterized by a competition between directional attraction and directional repulsion, leading to more complex assembly scenarios
We consider here a suitably adapted version of the model that can be used in Molecular Dynamics (MD) simulations [15,16], and we describe how to set up and to integrate the equations of motions for an ensemble of such particles in MD calculations
Summary
Colloids with differently charged surface regions can be generally described as charged patchy particles; in order to distinguish them from conventional patchy particles [1,2], they are often referred to as inverse patchy colloids (IPCs) [3]. Intensive research activity by a diverse selection of groups (both experimental and theoretical) have recently focused on IPCs in the context of smart materials design [4,5,6,7,8,9], where colloids with charged surface patterns offer promising (or surprisingly new) opportunities for the self-assembly of target structures with specific properties at the nano- and micro-scale [10,11] In this contribution we consider an IPC model that has been developed for hard colloids with a heterogeneous surface charge distribution; the model is based on an accurate coarse-graining procedure [3,12] and has been primarily implemented to be studied in Monte Carlo (MC) simulations [13,14].
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