Publications

Aug, 2026

Journal

Multiscale characterization, modeling and simulation of packed bed reactor for direct conversion of syngas to dimethyl ether

This work presents a multiscale Computational Fluid Dynamics (CFD) analysis of direct DME synthesis in a packed bed reactor with physically mixed Cu/ZnO/Al2O3 and γ-Al2O3 catalysts. The model accounts for hierarchical transport behavior by coupling a one-dimensional intraparticle subgrid model to a two-dimensional (axial and radial) model for heat and mass transport along…

Jul, 2026

Journal

A multiscale packed-bed reactor model for sustainable ethylene production via chemical looping oxidative coupling of methane

The rising global warming concerns and shale gas discovery have prompted research in the direction of greenhouse gas (GHG), such as methane, reduction and conversion. Oxidative coupling of methane (OCM) offers a pathway to low carbon-intense valorization of methane while producing ethylene, a chemical regarded as central to the petrochemical industry. Even after decades of…

Apr, 2026

Journal

Intrinsic kinetics of water-inhibited ultra-lean methane oxidation over PtPd-Mg/θ-Al2O3 catalyst

This study develops intrinsic methane oxidation kinetics for ultra-lean methane conditions in the presence of water over a highly active and stable PtPd–Mg/θ-Al2O3 catalyst. Comprehensive laboratory experiments were conducted over a wide range of methane concentrations (150–1200 ppm CH4), water contents (1–5% H2O), and industrially relevant space velocities (80,000  ≤  GHS…

Mar, 2026

Journal

Integrating Phase Change Materials within Catalysts for Effective Heat Management

Feb, 2026

Journal

Kinetic model development for single step ethanol to butene rich olefin process over Cu-Y/Beta catalysts

This study presents the first intrinsic kinetic model for the single-step conversion of ethanol to butene-rich olefins over bifunctional Cu-Y/Beta catalysts, addressing a critical gap in the design and scale-up of Sustainable Aviation Fuel (SAF) processes. The reaction network comprises ten global steps involving dehydrogenation, aldol condensation, hydrogenation, and dehy…

Dec, 2025

Journal

A Review on Advances in Oxidative Coupling of Methane (OCM) for Industrial Use and Prospects of CO2–H2O Splitting Integration

The discovery of shale gas reserves has encouraged the development of direct methods for methane conversion into valuable chemicals, offering an alternative to indirect approaches that involve an energy-intensive and intermittent syngas production step, leading to high CO2 emissions. Amongst the direct methods, the oxidative coupling of methane (OCM) is a potential pathway…

Dec, 2025

Journal

Phase change material integrated core–shell catalyst for in situ thermal control in methanol synthesis from syngas

A model-guided core–shell catalyst design is presented for methanol synthesis, featuring a phase change material (PCM) core encapsulated by a Cu–Zn–Al2O3 (CZA) catalytic shell. The PCM enables in situ thermal management by absorbing reaction heat at its melting point, mitigates the kinetic decline at high temperatures and therefore avoids low conversion, prevents hot spots…

Dec, 2024

Journal

Model-based optimization strategies for direct hydrogenation of carbon dioxide to dimethyl ether

This study discusses model-based optimization strategies for CO2hydrogenation to dimethyl ether (DME) over aCuZnZr (CZZ) and ferrite (FER) mixed catalyst system in a packed-bed reactor configuration. A two-dimensional axisymmetric, nonisothermal packed-bed reactor model was developed using COMSOL Multiphysics 6.2 software. The model solves two-dimensional (radial and axial…

Oct, 2024

Journal

A Reactor Scale-Up Methodology from Lab-Scale to Pilot-Scale Operations: Numerical Modeling of THFA Dehydration to DHP in Packed-Bed Reactors

This manuscript discusses developing a model-based scale-up methodology for a successful technology transfer of gas-phase catalytic reactors from a lab-scale to a pilot-scale operation. The manuscript demonstrates the methodology for gas-phase dehydration of tetrahydrofurfuryl alcohol (THFA) to dihydropyran (DHP) process over commercial Al2O3 catalysts. A two-dimensional r…

May, 2024

Journal

A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy

Electrification to reduce or eliminate greenhouse gas emissions is essential to mitigate climate change. However, a substantial portion of our manufacturing and transportation infrastructure will be difficult to electrify and/or will continue to use carbon as a key component, including areas in aviation, heavy-duty and marine transportation, and the chemical industry. In t…

Mar, 2024

Journal

3D printing synthesis of catalysts

The catalyst industry generates approximately $20 billion every year globally and plays a major role in the energy production sector. Traditional industrial catalysts (e.g., pellets) typically have mass and heat transfer limitations, and cause a pressure drop in continuous-flow reactors, lowering the efficiency of the catalytic processes. 3D printing technology has evolved…

Dec, 2023

ORNL Report

FINAL REPORT: DFO Computational Modeling Project: Catalytic Upgrading of Bio-based Furfural to 1,5-Pentanediol: A New Renewable Monomer for the Coatings Industry