Scientists have developed a new method to design and produce new materials. A research team from the University of Southampton and the University of Liverpool have applied sophisticated computer modeling technique to assemble molecules. This technology would help scientists to crystallize new form of materials with different properties.

Professor of Chemical Modelling Dr. Graeme Day from the University of Southampton wrote in the Journal of Nature that new Molecular Treasure Maps would accelerate the discovery of new materials. Scientists want to use this technique in the field of pollution control, pharmaceuticals, energy and other several fields.

Dr. Day said,“When an engineer builds a dam or an airplane, the structure is first designed using computers. This is extremely difficult at the size scale of molecules or atoms, which often assemble in non-intuitive ways”. he also explained that discovering new materials in an atomic level is just like exploring a new area without a map.

ScienceDaily reported that each molecule has an associated energy surface so chemists have some limitations, unlike engineers. On a highly complex energy surface, chemists can only discover structures those are corresponding to optimized positions of atoms. Scientists named this position as local minima that can only be fully represented in many dimensions and it’s really difficult to conceptualize.

By using computer simulations, Scientists combined the methods to predict molecular formations and the properties in the crystal structures. To locate the best materials researchers used simple color-coded maps without using computational background. To perform the test, researchers created a highly porous material to store a particular gas.

The University of Liverpool’s Director of the Materials Innovation Factory, Professor Andrew Cooper highlighted the simulations in the paper. His team has prepared a new series of hypothetical and known materials. This research helped scientists to synthesize and discovery of materials with large
storage capacities.