Peter N. Ciesielski
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View article: Numerical simulation for the design of induction heating based radio frequency reactor for ethylene production
Numerical simulation for the design of induction heating based radio frequency reactor for ethylene production Open
View article: Machine learning for reparameterization of multi-scale closures
Machine learning for reparameterization of multi-scale closures Open
Scientific machine learning (ML) is becoming increasingly useful in learning closure models for multi-scale physics problems; however, many ML approaches require a vast array of training data and can struggle with generalization and interp…
View article: Impacts of Biomass Feedstock Pre-Processing on Heat and Mass Transfer During Pyrolysis Using X-Ray Computed Tomography and Multiscale Modeling
Impacts of Biomass Feedstock Pre-Processing on Heat and Mass Transfer During Pyrolysis Using X-Ray Computed Tomography and Multiscale Modeling Open
Knowledge of the transport properties of biomass particles such as porosity, tortuosity, and permeability is paramount for high-fidelity modeling of biomass pyrolysis due to the heat and mass transfer limitations imposed by particle micros…
View article: Investigating the Effect of Water on the Mechanical Properties of Cellulose from Multiscale Molecular Dynamics Simulations
Investigating the Effect of Water on the Mechanical Properties of Cellulose from Multiscale Molecular Dynamics Simulations Open
Classical molecular dynamics (MD) simulations provide insight into the structure and physicochemical properties of materials with atomic resolution. However, the length and time scales accessible to atomistic MD are orders of magnitude sma…
View article: Multiscale characterization, modeling and simulation of packed bed reactor for direct conversion of syngas to dimethyl ether
Multiscale characterization, modeling and simulation of packed bed reactor for direct conversion of syngas to dimethyl ether Open
A multiscale computational approach to examine direct DME synthesis in a packed bed reactor composed of Cu/ZnO/Al 2 O 3 and γ-Al 2 O 3 catalysts.
View article: Modelling the ejection of primary aerosols during the fast pyrolysis of biomass anisotropic particles
Modelling the ejection of primary aerosols during the fast pyrolysis of biomass anisotropic particles Open
View article: Structural and chemical changes in hardwood cell walls during early stages of flash pyrolysis
Structural and chemical changes in hardwood cell walls during early stages of flash pyrolysis Open
Volatile products from thermal decomposition of lignocellulosic biomass have been well characterized, but the solid- and liquid-phase reactions during the early stages of decomposition are largely unknown. Here the initial solid-phase biom…
View article: Atomistic, macromolecular model of the <i>Populus</i> secondary cell wall informed by solid-state NMR
Atomistic, macromolecular model of the <i>Populus</i> secondary cell wall informed by solid-state NMR Open
Plant secondary cell walls (SCWs) are composed of a heterogeneous interplay of three major biopolymers: cellulose, hemicelluloses, and lignin. Details regarding specific intermolecular interactions and higher-order architecture of the SCW …
View article: Modelling the Ejection of Primary Aerosols During the Fast Pyrolysis of Biomass Anisotropic Particles
Modelling the Ejection of Primary Aerosols During the Fast Pyrolysis of Biomass Anisotropic Particles Open
View article: Risk Minimization in Scale-Up of Biomass and Waste Carbon Upgrading Processes
Risk Minimization in Scale-Up of Biomass and Waste Carbon Upgrading Processes Open
Improving the odds and pace of successful biomass and waste carbon utilization technology scale-up is crucial to decarbonizing key industries such as aviation and materials within timelines required to meet global climate goals. In this pe…
View article: Simulating Catalysis with Realistic Pellet Geometries Using Mesoflow: A Case Study of Catalytic Propane Dehydrogenation
Simulating Catalysis with Realistic Pellet Geometries Using Mesoflow: A Case Study of Catalytic Propane Dehydrogenation Open
We present a case study of catalytic propane dehydrogenation with our open-source multiphysics solver, Mesoflow. The solver was developed to simulate reactive flow coupled to heterogeneous catalytic reactions and deactivation in the contex…
View article: Cellulose-based composites and methods of making the same
Cellulose-based composites and methods of making the same Open
Disclosed herein are a cellulose particle and a binder, where the cellulose particle has a cellulose core and a surface group, and the binder interacts with the surface group to form a composite.
View article: Amino Acids Essential for the Assembly of Cellulose Synthase Complexes
Amino Acids Essential for the Assembly of Cellulose Synthase Complexes Open
Over 40 years ago, Andrew Staehelin's group showed that plant cellulose microfibrils are synthesized by protein complexes arranged in hexagonal arrays called 'particle rosettes'. Plant cellulose synthases (CESAs) differ from their bacteria…
View article: Diffusion in intact secondary cell wall models of plants at different equilibrium moisture content
Diffusion in intact secondary cell wall models of plants at different equilibrium moisture content Open
Secondary plant cell walls are composed of carbohydrate and lignin polymers, and collectively represent a significant renewable resource. Leveraging these resources depends in part on a mechanistic understanding for diffusive processes wit…
View article: Diffusion in Intact Secondary Cell Wall Models of Plants at Different Equilibrium Moisture Content
Diffusion in Intact Secondary Cell Wall Models of Plants at Different Equilibrium Moisture Content Open
Secondary plant cell walls are composed of carbohydrate and lignin polymers, and collectively represent a significant renewable resource. Leveraging these resources depends in part on a mechanistic understanding for diffusive processes wit…
View article: Diffusion in Intact Secondary Cell WallModels of Plants at Different Equilibrium Moisture Content
Diffusion in Intact Secondary Cell WallModels of Plants at Different Equilibrium Moisture Content Open
Secondary plant cell walls are composed of carbohydrate and lignin polymers, and collectively represent a significant renewable resource. Leveraging these resources depends in part on a mechanistic understanding for diffusive processes wit…
View article: Fast estimation of reaction rates in spherical and non-spherical porous catalysts
Fast estimation of reaction rates in spherical and non-spherical porous catalysts Open
View article: Essential amino acids in the Plant-Conserved and Class-Specific Regions of cellulose synthases
Essential amino acids in the Plant-Conserved and Class-Specific Regions of cellulose synthases Open
The Plant-Conserved Region (P-CR) and the Class-Specific Region (CSR) are two plant-unique sequences in the catalytic core of cellulose synthases (CESAs) for which specific functions have not been established. Here, we used site-directed m…
View article: Multiscale Engineering of Wood for a Sustainable Future
Multiscale Engineering of Wood for a Sustainable Future Open
Wood has served humanity by providing tools, fuels, and engineering materials since the Paleolithic period. The composite and hierarchical structure of wood, which is a direct embodiment of stored solar energy and sequestered CO2, exhibits…
View article: Characterizing Biomass Feedstock Transport Properties Using State of the Art Imaging and Computational Techniques
Characterizing Biomass Feedstock Transport Properties Using State of the Art Imaging and Computational Techniques Open
The microstructure of lignocellulosic biomass determines heat and mass transfer during conversion processes. We present a novel method for characterizing the transport properties of biomass using advanced imaging and computational techniqu…
View article: Mesoflow: An Open-Source Reacting Flow Solver for Catalysis at Mesoscale
Mesoflow: An Open-Source Reacting Flow Solver for Catalysis at Mesoscale Open
We present the capabilities and software performance metrics of our open-source continuum solver for catalysis, Mesoflow, developed specifically for modeling transport and chemistry at the mesoscale. Our solver utilizes Cartesian block-str…
View article: Roll-to-Roll, Dual-Layer Slot Die Coating of Chitin and Cellulose Oxygen Barrier Films for Renewable Packaging
Roll-to-Roll, Dual-Layer Slot Die Coating of Chitin and Cellulose Oxygen Barrier Films for Renewable Packaging Open
Cellulose and chitin are the two most abundant naturally produced biopolymers and are being extensively studied as candidates for renewable oxygen barrier films used in packaging. It has been shown that bilayers formed from cellulose nanoc…
View article: CFD–DEM modeling of autothermal pyrolysis of corn stover with a coupled particle- and reactor-scale framework
CFD–DEM modeling of autothermal pyrolysis of corn stover with a coupled particle- and reactor-scale framework Open
View article: Measurement of Transport Properties of Woody Biomass Feedstock Particles Before and After Pyrolysis by Numerical Analysis of X-Ray Tomographic Reconstructions
Measurement of Transport Properties of Woody Biomass Feedstock Particles Before and After Pyrolysis by Numerical Analysis of X-Ray Tomographic Reconstructions Open
Lignocellulosic biomass has a complex, species-specific microstructure that governs heat and mass transport during conversion processes. A quantitative understanding of the evolution of pore size and structure is critical to optimize conve…
View article: Mass Transport Limitations and Kinetic Consequences of Corn Stover Deacetylation
Mass Transport Limitations and Kinetic Consequences of Corn Stover Deacetylation Open
Alkaline pretreatment of herbaceous feedstocks such as corn stover prior to mechanical refining and enzymatic saccharification improves downstream sugar yields by removing acetyl moieties from hemicellulose. However, the relationship betwe…
View article: Cfd–Dem Modeling of Autothermal Pyrolysis of Corn Stover with a Coupled Particle- and Reactor-Scale Framework
Cfd–Dem Modeling of Autothermal Pyrolysis of Corn Stover with a Coupled Particle- and Reactor-Scale Framework Open
View article: Fast Estimation of Reaction Rates in Spherical and Non-Spherical Porous Catalysts
Fast Estimation of Reaction Rates in Spherical and Non-Spherical Porous Catalysts Open
View article: mesoflow [SWR-22-56]
mesoflow [SWR-22-56] Open
Mesoflow is a continuum scale simulation tool developed specifically for modeling transport and chemistry at the mesoscale. Our solver utilizes Cartesian block-structured adaptive mesh refinement to resolve complex surface morphologies (of…
View article: Minimizing Oxygen Permeability in Chitin/Cellulose Nanomaterial Coatings by Tuning Chitin Deacetylation
Minimizing Oxygen Permeability in Chitin/Cellulose Nanomaterial Coatings by Tuning Chitin Deacetylation Open
The demand for packaging materials with low gas permeabilities is increasing, but commonly used petroleum-derived single-use plastics are not renewable, biodegradable, or easy to recycle. Nanomaterials composed of chitin and cellulose, whi…
View article: An Adaptive-Mesh-Refinement Based Computational Tool for Simulating Catalysis at Mesoscale
An Adaptive-Mesh-Refinement Based Computational Tool for Simulating Catalysis at Mesoscale Open
In this work, we present a computational tool for mesoscale applications using open-source exascale- computing compatible adaptive-mesh-refinement (AMR) library, AMReX [2]. AMReX is software library that enables development of application …