Molecular Simulations

Molecular Simulations

Molecular Simulations

Faculty members in our department are working on materials from molecular scale to macroscopic scale for applications in energy conversion and for solving environmental problems. Using computational approaches and diverse set of experimental tools, materials are designed for a specific application by understanding physics, chemistry and mechanics of the materials. This approach enables a rational approach for designing more efficient materials and overcomes the conventional trial and error approach.

  1. a) Computational material science
  2. b) Physics, chemistry and mechanics of materials
  3. c) Materials for energy & environment
  4. a) Computational material science

Computational tools have become indispensible tool in material science in recent times. It is now possible to study structure and physico-chemical properties of materials starting from their molecular building blocks. Using tools such as density functional theory, molecular dynamics, stochastic simulations, Lattice Boltzmann simulation and continuum mechanics, our faculty members work on problems as diverse as dynamics of surfactant and polymers in solutions, interfacial instability of complex fluids, heat transport in porous materials and constitutive modeling of materials. Further, computational studies have been aimed at predicting conditions to create materials with new structural order and novel physical and optical properties.


  1. b) Physics, chemistry and mechanics of materials:

Our researches strive to achieve a rational approach to design materials, ranging from

molecules to macroscopic scales, for applications such as energy, electronic and optoelectronic devices and environmental systems. This endeavor requires understanding of structure-property relations by studying physics, chemistry and mechanics of materials. Synthesis and surface engineering of materials such as polymers, nanomaterials and their composites involve thorough understanding of chemistry behind these processes, whereas self-assembly of colloids and polymers, spreading of drops, interfacial engineering and electron and ion conduction in polymers and membranes required application of principles of physics. Structure – property relations are deduced from mechanics of materials based on rheology, electo-mechanical studies and hydrodynamic instability studies.


  1. c) Materials for energy & environment:

Targeted design and development of novel materials for energy & environmental

applications is one of the major strengths of our department. We have a diverse set of

researchers working on materials relevant to energy conversion and storage technologies including thin film solar cells, PEM fuels cells, biomass conversion to biofuels, photocatalysis, batteries, solar water splitting, photo decontamination of organic pollutants and carbon dioxide reduction. Our unique combination of expertise in material science and Chemical Engineering enable us not only to understand the fundamental science and develop lab scale devices, but also in translating the technology into prototypes for commercial applications.