Computer Modelling


Materials modelling and informatics is a powerful tool to design, improve, and understand the behaviour of materials. Advanced and functional materials form the core component of many water purification devices, and water-related sensors and technologies. Innovations in these materials have the potential to completely revolutionize and disrupt these technologies.

Computer modelling can provide detailed information on the structure-property relationships of such materials and at different length scales from the atomic, microscale, mesoscale and continuum. Insights and predictions from simulations can drive technological and materials innovation, discover and design new materials with desirable properties, which will improve the performance and efficiency of water technologies beyond current limitations.

ICCW conducts computational research and provides services on the above using simulation methods such as:

  • Molecular dynamics (MD)
  • Density functional theory (DFT)
  • Multiscale modelling- combined electronic/molecular, coarse-grained, and continuum models.
  • High-throughput calculations
  • Data-driven discovery of new materials, materials informatics and machine-learning based property predictions (MI)
  • Multiphysics simulations

We are using materials simulation methods combined with high-performance computers to predict the properties of and design new nanomaterials which can be used to improve sensors, two-dimensional (2D) nanosheet membranes used for desalination or the electrodes used in capacitive deionization units, and other water technologies.

NANO-MEMBRANES for desalination

The challenge of low-cost, energy-efficient, selective and high-water recovery desalination or deionization can be tackled through materials modelling and informatics. Simulations of the water and ion flux through porous modified molybdenum disulphide, MoS2 are being carried out, and the simulations will be extended to identify other suitable 2D nano-membranes.


Nanomaterials can selectively sense the presence and concentration of various contaminants in water by changes induced in, for example, their electrical, electrochemical, and optical properties. The mechanism of sensors at the atomic scale is being understood using multiscale methods.

Capacitive de-ionization electrodes

Capacitive deionization is a multi-scale process and simulations of the adsorption of ions can lead to development of better electrode materials by improving their salt-adsorption capacity or salt-adsorption rate, selectivity, etc.

Desalination using a 2D nanosheet membrane are modelled using molecular dynamics simulations. Here, a two-dimensional nanoporous membrane such as graphene is depicted by the black hexagonal lattice with a hexagon-shaped pore in the centre. The passage of the larger sodium and chlorine atoms, represented by the blue and green spheres, respectively, is blocked due to multiple factors such as pore size and shape, membrane charge and hydrophilicity, while the smaller and more mobile water molecules formed of oxygen atoms and hydrogen atoms shown by the red and white sphere can pass through to the right-hand side of the membrane where the desalinated water flows out.

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