axeleratio
11 January 2011

Chemical and materials search and modeling

The design of advanced materials relies on experiment, modeling and theory. Strategies not only have to optimize the desired product but have to develop a safe and sustainable synthesis process and assess environmental fate and recycling options for the product and its "afterlife."

At any of these design stages and evaluation steps, chemical and material data are critical. Targeted search using CurlySMILES and property estimation by accessing ThermoML Archive data can be efficient in resourcing the needed information. The integration of these and other methods and their implementation in innovative algorithms and open-source platforms is not just an idea but interfaces researchers and engineers with immediate results.

I like to share ideas and progress in chemical knowledge combined with open-access archives and open-source software.

Comments

(1)

BradleyRobinson

Since I can remember,the relationship of 1,2,3 has fascinated and challenged me.It led me to "see"ratio"s as Geometric Algebra,and the literature is rich with examples.Four example,you might also say,that the design of advanced materials relies on a ratio of experiment,modelling and theory.I am astonished at the open source tools available today,and it is going to be hard to gauge the impacts.These tools are sophisticated,available and contain knowledge ready and willing to be shared,inexpensively, having the potential to benefit us all.There is one ratio that still perplexes me, profoundly, It is 1:4:9

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