Vivek Bharadwaj is a staff scientist in the Renewable Resources and Enabling Sciences Center at NREL.

He uses computational tools and models to enhance knowledge of the basic energy sciences and accelerate the development of novel biochemical and thermochemical technologies for the production of energy, fuels, and chemicals. 

Vivek's computational modeling expertise spans across multiple length and time scales ranging from applying quantum mechanics and molecular dynamics at the atomic and molecular scale to using finite element methods at the particle scale to model various biological (e.g., proteins and biomass) and chemical (e.g., catalysts and eletrolytes) systems.

His doctoral research focused on using molecular modeling approaches to understand the biological instability of hydrocarbon fuels, improving cellulose feedstock utilization with ionic liquids, and understanding molecular ordering in biodiesels.

Research Interests

Mechanisms of biomass biosynthesis in plants

Biophysics and biochemistry of plant cell wall pectins

Enzymatic mechanisms of biomass deconstruction and upgrading 

Development of intrinsic kinetics and multiphysics models of complex catalytic systems

Electron transport in biological systems and energy storage materials


Ph.D., Chemical Engineering, Colorado School of Mines

M.S., Chemical Engineering, Colorado School of Mines

B. Tech., Chemical Engineering, National Institute of Technology, Surat, India

Professional Experience

Staff Scientist, Renewable Resources and Enabling Sciences Center, NREL (2018–present)

Postdoctoral Researcher, Biosciences Center, NREL (2015–2018)

Process Engineer, Hindustan Petroleum Corporation Limited (2008–2010)

Associations and Memberships

Center for Bioenergy Innovation

Consortium for Computational Physics and Chemistry

American Chemical Society

American Institute of Chemical Engineers

Featured Work

Mechanism and Reaction Energy Landscape for Apiose Cross-Linking by Boric Acid in Rhamnogalacturonan II, The Journal of Physical Chemistry B (2020)

Molecular Mechanism of Polysaccharide Acetylation by the Arabidopsis xylan O-acetyltransferase XOAT1, The Plant Cell (2020)

Advances in Multiscale Modeling of Lignocellulosic Biomass, ACS Sustainable Chemistry and Engineering (2020)

The Hydrolysis Mechanism of a GH45 Cellulase and its Potential Relation to Lytic Transglycosylase and Expansin Function, Journal of Biological Chemistry (2020)

Multi-Scale Simulation of Reaction, Transport and Deactivation in SBA-16 Supported Catalysts for the Conversion of Ethanol to Butadiene, Catalysis Today (2019)

Nanomechanics of Cellulose Deformation Reveal Molecular Defects That Facilitate Natural Deconstruction, Proceedings of the National Academy of Sciences (2019)

Different Substrate Behaviors in a P450 Decarboxylase and Hydroxylase Reveal Reactivity-Enabling Actors, Scientific Reports (2018)

Advancing Catalytic Fast Pyrolysis Through Integrated Multiscale Modeling and Experimentation: Challenges, Progress and Perspectives, WIRES: Energy and Environment (2018)

Structural, Mutagenic and in silico Studies of Xyloglucan Fucosylation in Arabidopsis thaliana Suggest a Water-Mediated Mechanism, The Plant Journal (2017)

In silico Insights into the Solvation Characteristics of the Ionic Liquid 1-methyltriethoxy-3-ethylimidazolium Acetate for Cellulosic Biomass, Physical Chemistry Chemical Physics (2016)

Impact of Water Dilution and Cation Tail Length on Ionic Liquid Characteristics: Interplay Between Polar and Non-Polar Interactions, The Journal of Chemical Physics (2016)

Unravelling the Impact of Hydrocarbon Structure on the Fumarate Addition Mechanism — A Gas-Phase ab initio Study, Physical Chemistry Chemical Physics (2015)

Elucidating the Conformational Energetics of Glucose and Cellobiose in Ionic Liquids, Physical Chemistry Chemical Physics (2015)

The Impact of Active Site Protonation on Substrate Ring Conformation in Melanocarpus albomyces Cellobiohydrolase Cel7B, Physical Chemistry Chemical Physics (2015)

Molecular Simulations of Fatty-Acid Methyl Esters and Representative Biodiesel Mixtures, ChemPhysChem (2015)

Insights into the Glycyl Radical Enzyme Active Site of Benzylsuccinate Synthase: A Computational Study, Journal of the American Chemical Society (2013)

Awards and Honors

American Chemical Society Chemical Computing Group Research Excellence Award (2015)

American Chemical Society NVIDIA Best GPU Poster Award (2014)