Photo of Mark R. Nimlos

Mark Nimlos

Group Research Manager III-Physics

Orcid ID

The development and deployment of renewable carbon-based transportation fuels, chemicals, and materials is critical to sustainability, energy security, and continued economic growth. Mark Nimlos’ research interests are focused on using thermochemistry to facilitate biomass as a source of renewable carbon, helping grow the bioeconomy. Increasing the use of renewable, biomass-sourced carbon will require developing science and technology for conversion into useful products and demonstrating the performance of these products in existing and future applications. During his 31-year career at NREL, Mark has worked on pyrolysis, gasification, and catalytic fast pyrolysis as conversion technologies to produce biofuels, which are a sustainable, inexpensive energy source for transportation. To facilitate the economics of biorefineries that would produce biofuels, he has recently focused his research efforts on producing chemical and material coproducts from these biofuel conversion processes. Developing uses for these coproducts will help improve the economic resilience of biorefineries and will improve the sustainability of plastics and other carbon-based materials.

Research Interests

Renewable graphite for lithium ion batteries

Catalytic fast pyrolysis coproducts

Partial oxidation of lignin pyrolysis products

Inverse design of biomass-based polymers using machine learning

Kinetic modeling of ether combustion

Affiliated Research Programs

Catalytic Pyrolysis Science (PI)

Computational Pyrolysis Consortium (contributor)

Catalytic Upgrading of Pyrolysis Products (collaborator)

Catalytic Development/Testing: Deconstruction (collaborator)

Thermochemical Platform Analysis (collaborator)

Thermochemical Feedstocks Interface (collaborator)

Areas of Expertise

Chemical reaction energetics and kinetics

Biomass pyrolysis and gasification

Heterogeneous catalysis (partial oxidation and photocatalytic oxidation)

Molecular modeling (quantum modeling and kinetic modeling of reaction and molecular dynamics modeling)


Molecular spectroscopy


Ph.D., Chemical Physics, University of Colorado at Boulder

B.S., Chemistry, University of Massachusetts

Professional Experience

Group Leader, NREL, Separations and Polymer Sciences (2007–present)

Staff Scientist, NREL (Solar Energy Research Institute) (1990–2007)

Postdoctoral Researcher, Solar Energy Research Institute (1989–1990)

Editorial Boards

Editor, Journal of Analytical and Applied Pyrolysis

Featured Work

Biomass Pyrolysis and Gasification

Catalytic Fast Pyrolysis of Biomass: The Reactions of Water and Aromatic Intermediates Produces Phenols, Green Chemistry (2015)

Molybdenum Incorporated Mesoporous Silica Catalyst for Production of Biofuels and Value-Added Chemicals via Catalytic Fast Pyrolysis, Green Chemistry (2015)

Decomposition of Model Compounds

The Thermal Decomposition of the Benzyl Radical in a Heated Micro-Reactor. I. Experimental Findings, Journal of Chemical Physics (2015)

Polarized Matrix Infrared Spectra of Cyclopentadienone: Observations, Calculations, and Assignment for an Important Intermediate in Combustion and Biomass Pyrolysis, Journal of Physical Chemistry A (2014)

Computational Modeling

Ethanol Dehydration in HZSM-5 Studied by Density Functional Theory: Evidence for a Concerted Process, Journal of Physical Chemistry A (2015)

Biomass Particle Models With Realistic Morphology and Resolved Microstructure for Simulations of Intraparticle Transport Phenomena, Energy & Fuels (2015)

Biomass Preteatment

Investigation of Xylose Reversion Reactions in Dilute Acid Pretreatment, Energy & Fuels (2013)

Glucose Reversion Reaction Kinetics, Journal of Agricultural and Food Chemistry (2010)


Propargyl Radical: Ab Initio Anharmonic Modes and the Polarized Infrared Absorption Spectra of Matrix-Isolated HCCCH2, Journal of Physical Chemistry A (2005)

Intense, Hyperthermal Source of Organic Radicals for Matrix-Isolation Spectroscopy, Review of Scientific Instruments (2003)


Naphthalene-Containing Polymers and Methods of Making the Same, U.S. Patent No. 10,364,322 B2 (2019)

Cellobiohydrolase I Enzymes, U.S. Patent No. 8,637,293 (2014)