Computational Materials Research Group

An outline of current research activities is given below.

Nanoscale and Colloidal Self-assembly

Self-assembly of nanoparticles and colloidal building blocks has enormous potential as a means of structure fabrication because of the scope for tuning the interparticle interactions. Anisotropy in interactions, now increasingly being achieved by either shape anisotropy or heterogeneous (patchy) surface chemistry at the nano- or micro-scale, has greatly enhanced the prospect of building complex three-dimensional architectures in a bottom-up fabrication. However, design rules for engineering their assembly into target structures are yet rather limited. We seek to devise strategies for programmed assembly of nanoparticles and colloidal building blocks in silico and to elucidate the kinetics of assembly in close connection with contemporary experimental research. Our current focus is on programming hierarchical self-assembly, which poses a multiscale design problem.

Self-organisation of Liquid Crystals

Self-organisation of liquid crystals is a remarkably rich phenomenon with emergence of partial long-range order to a variable degree. Of our particular interest are a spectacular variety of columnar phases, exhibited by discotic molecules. We seek to understand the organisation of disc-shaped mesogens, in particular, in columnar phases and elucidate the phase behaviour for discotic liquid crystals focusing on potential opto-electronic applications.

Atomic, Molecular and Colloidal Clusters

While studies of atomic and molecular clusters, an intermediate between single entity and bulk matter, are important for fundamental understanding, they also shed light on a wide variety of phenomena at the nanoscale. Colloidal clusters, the mesoscopic counterpart of atomic or molecular clusters, have also emerged as an important system to study. Colloidal clusters, because of the features that colloidal particles are large enough to be amenable to direct real space imaging and the interparticle interactions are tunable, provide us with an attractive platform to investigate structure, energetics, and kinetics of finite-sized systems.

Crystal Structure Prediction and Polymorphism

Crystal structure prediction, which refers to the task of predicting crystal structure from molecular composition, is one of the most fundamental challenges in condensed matter science with many practical applications. Competing thermodynamic and kinetic factors often make the task formidable, leading, in particular, to the phenomenon of polymorphism, the ability of a molecule to adopt more than one crystal structure. We are developing a robust computational framework for exploring crystal energy landscapes to obtain predictive understanding of polymorphism.

Multiscale modelling of soft matter

Soft matter exhibits structure on a length scale that is much larger than atomic and molecular length scales. The properties of these materials are governed by structure and dynamics at the mesoscopic length scale. Using mesoscopic simulation techniques, we are currently investigating structure, dynamics and rheology of soft matter to design soft materials with desired properties. One of the goals is to develop a computational framework for multiscale modelling.