Academic Profile

Academic Profile

Asst Prof Samir Hemant Mushrif

Assistant Professor

School of Chemical and Biomedical Engineering
College of Engineering

Phone: (+65)6316 8941
Office: N1.2-B2-23

  • PhD McGill University 2010
  • MSc University of Saskatchewan 2005
  • BTech (Chemical Engrg) Nagpur University 2001
Samir was born in India and completed his undergraduate studies in Chemical Engineering from Laxminarayan Institute of Technology, Nagpur (India). He then went to Canada to pursue his graduate studies in chemical engineering and did his Masters in chemical engineering from the University of Saskatchewan. He worked on mathematical modeling of complex multiphase behavior of petroleum fluids. He later joined McGill University in Canada for his doctoral studies in chemical engineering, under the supervision of Prof. Alejandro D. Rey, and worked on theoretical multiscale modeling of nano-carbon materials for hydrogen storage and catalysis. During his Ph.D., he received the prestigious NSERC (Natural Sciences and Engineering Research Council of Canada) post-graduate doctoral fellowship. His work on carbon materials was awarded twice, in 2008 and 2009, by the Materials Research Society in their Annual Conference in Boston, USA and he was also one of the keynote speakers in the World Conference on Carbon–2010. In 2010, Samir won the NSERC post–doctoral fellowship and joined the Catalysis Center for Energy Innovation (a US Department of Energy funded research center) and the Department of Chemical Engineering at the University of Delaware, as a research fellow. His work in the USA focused on developing novel processes and catalysts for the conversion of biomass to chemicals and fuels. This work was highlighted in Nature Chemistry and in the Science Daily, USA. Samir joined the School of Chemical and Biomedical Engineering at Nanyang Technological University in August 2012 as an assistant professor and will continue his work in the areas of nano–carbon materials and biomass conversion technology.
Research Interests
Continuously depleting petroleum resources, energy shortage due to ever increasing demands, and environmental concerns are driving the research towards finding novel, low cost, functional materials, catalysts and processes, capable of being commercialized for sustainable energy in the future. Hydrogen production and storage, fuel cells, biomass conversion to fuels and chemicals are some of the high potential areas that are currently being explored. Microscopic understanding of the governing physico–chemical interactions in materials and processes is crucial in developing these technologies. Gleaning fundamental insights into the mechanistic details of a process or into aspects that determine how a material is formed and it functions can help optimize the process operating conditions and material properties.

The general focus of the research in the group is to characterize (i) the synthesis and behavior of catalytic and energy storage materials, particularly carbon based and active metal doped materials, and (ii) the chemistry of lignocellulosic biomass conversion, in the presence of these materials, using a multiscale modeling and simulation approach. The hierarchical multiscale approach, developed on the foundation of first principles/quantum mechanical laws and in synergy with experimental findings are implemented for materials and process design.

Advanced multiscale molecular modeling methods like density functional theory, first–principles molecular dynamics, metadynamics and reactive force–fields are gaining increasing attention from researchers in chemistry, catalysis and materials community for the advancement of knowledge in these fields. Given the important role that chemical engineers play in developing novel materials, catalysts and processes, a paradigm shift in modeling and simulation in chemical engineering is now occurring and a strong workforce skilled in employing these molecular modeling techniques in chemical engineering research needs to be developed. Samir strongly believes that the students and post-docs working in his group will be trained to spearhead this emerging area in chemical engineering. Additionally, they will also gain international exposure through collaborations with experimental and theoretical researchers abroad.

If you want to know more about the research in the group, or if you are interested in joining the group, please visit our website ( We are currently looking for motivated PhD and post-doc candidates with background in chemical engineering/chemistry/materials. Post-doc applicants are expected to have prior experience in molecular modeling and quantum mechanical calculations.
Research Grant
  • Academic Research Fund Tier 2 (2015-) [by Ministry of Education (MOE)]
  • NTU Internal Funding - Start Up Grant - College of Engineering (2016-) [by Nanyang Technological University]
Current Projects
  • A multiscale integrated approach to develop biomass/waste pyrolysis technology
  • Enhancing the Quality and Sustainability of Pharmaceutical Manufacturing Processes through Continuous Manufacturing and Crystallization of Pharmaceuticals
Selected Publications
  • Thang Q. T. Chethana B. K., , Mushrif S. H. (2015). Adsorption and reactivity of cellulosic aldoses on transition metals. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 119(30), 17137–17145.
  • Amaniampong P. N., Trinh Q. T. ,Wang B., Borgna A., Yang Y., Mushrif S. H. (2015). Biomass oxidation: Formyl C-H bond activation by the surface lattice oxygen of regenerative CuO nanoleaves. Angewandte Chemie International Edition, In press, DOI: 10.1002/anie.201503916.
  • Mushrif S. H., Vasudevan V., Chethana B. K., Boddu V. (2015). Multiscale molecular modeling can be an effective tool to aid the development of biomass conversion technology: A perspective. Chemical Engineering Science, 121, 217-235.
  • Mushrif S. H., Varghese J. J., Chethana B. K. (2015). Solvation Dynamics and Energetics of Intramolecular Hydride Transfer Reactions in Biomass Conversion. Physical Chemistry Chemical Physics, 17, 4961-4969.
  • Varghese J. J., Mushrif S. H. (2015). First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects. The Journal of Chemical Physics , 142, 184308.

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