Computational Materials Scientist

About Me

I am a scientific software developer and computational materials scientist with interests in fields spanning crystal structure prediction, thermodynamics, nucleation and phase change, heat transfer, and reaction kinetics in nanomaterials. As a computational materials scientist I investigate material interaction at nanoscale interfaces and surfaces via a wide variety of tools, including density functional theory, molecular dynamics, phase field modeling, and continuum finite element simulations. Currently, I am part of a team that develops specialized workflows for virtual polymorph screening and structure solution from experimental characterization data, in support of small molecule solid-form selection during early stage drug development. If you are interested in getting in touch with me with regard to my research or want to know more about life in any of the institutions I have worked in, drop me a line at kiransk.contact[at]gmail.com.

I was formerly a post-doctoral researcher at the Center for Nanoscale Materials at Argonne National Laboratory where I performed large scale atomistic and continuum simulations to complement x-ray coherent diffraction imaging (CDI) experiments and investigated material response to external stimulus. I looked at dynamic processes which occur over timescales spanning both slow and ultra-fast (sub-ns). I used inputs from CDI to build experimentally informed computational models, which, in turn make predictions at spatio-temporal scales the experiment cannot access. If you would like to read some articles about the exciting work I had been involved with, during my time at Argonne, check these out:

1. Ultra-fast imaging: ScienceDaily, NanoWerk, Phys.org, ANL

2. Machine learnt material models: Phys.org, ECNmag, ScienceDaily, EurekAlert, ANL

3. Imaging catalysis induced strain: ANL

4. Integrated imaging: ANL

KSasikumar_ShortFancy_25Jul2019.pdf

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