Intrigued ‘Modelling’
Computational chemistry | Crystals | Bulk crystal modelling
Every one is fascinated to or by ‘modelling’, yeah even the chemists like me! Using the theoretical concepts and applying them in practical scenarios are not congruent at all. Really a gap exists in between these two! It means a verification (technically ‘experimental verification’) is required so that it can bridge the gap. This may be an insight into the theoretical results based on trials or experiments that’re actually done using computational power. That is, it will be really a an ultra fast thing!
The American Chemical Society (ACS), mentions that computational chemistry and the tools shall be a pool of algorithms, statistics and large databases . Before the digital era, chemist did calculations and were time consuming. The results were promising! The same scenario is being established now, in the digital era, where it will be quick and stream lined. Chemists may need to work regarding the accuracy or the extent how far are the computed results from the observed cases!
The research experience that I’ve acquired so far around atomistic simulation-based study of materials (especially industrially significant minerals) is prompting. The mechanical properties of a mineral is theoretically analyzed and finally the results are verified with the available experimental studies. Greater the agreement lower the ‘gap’!
In chemistry, study of the minerals deeply focuses on their ‘crystal structure’. It’s a compact geometric solid with an ease of mathematical understanding. The crystal modelling can be approached effectively with the use of software packages like General Utility Lattice Program (many versions!) (GULP). I would say, computer models are more beautiful than the natural ones! Such crystal can be modelled in different views! Making it more interesting, find below few modelled forms of ‘curry salt’ (NaCl) that I’ve built for my ‘dish’!
