Publications

Mevawala, C., Bai, X., Kotamreddy, G., Bhattacharyya, D., & Hu, J. (2021). Multiscale Modeling of a Direct Nonoxidative Methane Dehydroaromatization Reactor with a Validated Model for Catalyst Deactivation. Industrial & Engineering Chemistry Research, 60, 4903-4918. https://doi.org/10.1021/acs.iecr.0c05493 (Original work published 2025)

Lindstrom, J. K., Brown, J. L., Peterson, C. A., Ghosh, A., Rollag, S. A., Kouris, P. D., … Brown, R. C. (2021). A novel semi-batch autoclave reactor to overcome thermal dwell time in solvent liquefaction experiments. Chemical Engineering Journal, 417, 128074. https://doi.org/10.1016/j.cej.2020.128074 (Original work published 2025)

Williams, B., & Cremaschi, S. (2021). Novel Tool for Selecting Surrogate Modeling Techniques for Surface Approximation. 31 European Symposium on Computer Aided Process Engineering, 50, 451-456. https://doi.org/10.1016/B978-0-323-88506-5.50071-1 (Original work published 2025)

Pistikopoulos, E. N., Tian, Y., & Bindlish, R. (2021). Operability and control in process intensification and modular design: Challenges and opportunities. AIChE Journal, 67, e17204. https://doi.org/10.1002/aic.17204 (Original work published 2025)

Ekici, C., Kipp, D., Ho, C. R., Biegler, L. T., & Witt, P. M. (2021). Prediction of the Thermal Runaway Limit and Optimal Operation of Heat Transfer-Limited, Fixed-Bed Reactor Systems. Industrial & Engineering Chemistry Research, 60, 15087-15094. https://doi.org/10.1021/acs.iecr.1c02974 (Original work published 2025)

Tian, Y., & Pistikopoulos, E. N. (2021). A process intensification synthesis framework for the design of extractive separation systems with material selection. Journal of Advanced Manufacturing and Processing, 3. https://doi.org/10.1002/amp2.10097 (Original work published 2025)

Adjiman, C. S., Sahinidis, N. V., Vlachos, D. G., Bakshi, B., Maravelias, C. T., & Georgakis, C. (2021). Process Systems Engineering Perspective on the Design of Materials and Molecules. Industrial & Engineering Chemistry Research, 60, 5194-5206. https://doi.org/10.1021/acs.iecr.0c05399 (Original work published 2025)

Wang, Y., Kalscheur, J., Su, Y.-Q., Hensen, E. J. M., & Vlachos, D. G. (2021). Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations. Nature Communications, 12. https://doi.org/10.1038/s41467-021-25752-8 (Original work published 2025)

Bhattacharjee, H., Anesiadis, N., & Vlachos, D. G. (2021). Regularized Machine Learning on Molecular Graph Model Explains Systematic Error in DFT Enthalpies. Scientific Reports 2021 11:1, 11, 1-10. https://doi.org/10.1038/s41598-021-93854-w (Original work published 2025)

Doddapaneni, V. K., Lee, K., Colbert, T. T., Mirzababaei, S., Paul, B. K., Pasebani, S., & Chang, C.-H. (2021). A Scalable Solution Route to Porous Networks of Nanostructured Black Tungsten. Nanomaterials, 11. https://doi.org/10.3390/nano11092304 (Original work published 2025)

Lansford, J. L., Kurdziel, S. J., & Vlachos, D. G. (2021). Scaling of Transition State Vibrational Frequencies and Application of d-Band Theory to the Brønsted-Evans-Polanyi Relationship on Surfaces. Journal of Physical Chemistry C, 125, 7119-7129. https://doi.org/10.1021/acs.jpcc.0c09686 (Original work published 2025)

Williams, B., & Cremaschi, S. (2021). Selection of surrogate modeling techniques for surface approximation and surrogate-based optimization. Chemical Engineering Research and Design, 170, 76-89. https://doi.org/10.1016/j.cherd.2021.03.028 (Original work published 2025)

Dudek, R. B., & Li, F. (2021). Selective hydrogen combustion as an effective approach for intensified chemical production via the chemical looping strategy. Fuel Processing Technology, 218, 106827. https://doi.org/10.1016/J.FUPROC.2021.106827 (Original work published 2025)

Yang, F., Wang, B., Baimoldina, A., Song, Y., Altemose, P., Kowall, C., & Li, L. (2021). Separating a multicomponent and multiphase liquid mixture with a 3D-printed membrane device. RSC Advances, 11, 40033-40039. https://doi.org/10.1039/D1RA08623E (Original work published 2025)

Tian, Y., Pappas, I., Burnak, B., Katz, J., & Pistikopoulos, E. N. (2021). Simultaneous design & control of a reactive distillation system – A parametric optimization & control approach. Chemical Engineering Science, 230, 116232. https://doi.org/10.1016/j.ces.2020.116232 (Original work published 2025)

Monjur, M. S., Demirel, S. E., Li, J., & Hasan, M. M. F. (2021). SPICE_MARS: A Process Synthesis Framework for Membrane-Assisted Reactive Separations. Industrial & Engineering Chemistry Research, 60, 7635-7655. https://doi.org/10.1021/ACS.IECR.1C00021 (Original work published 2025)

Chen, W., Malhotra, A., Yu, K., Zheng, W., Plaza-Gonzalez, P. J., Catala-Civera, J. M., … Vlachos, D. G. (2021). A Stable and Intensified microwave-assisted heterogeneous catalytic reactors for sustainable chemical manufacturing. Chemical Engineering Journal, 420, 130476. https://doi.org/10.1016/j.cej.2021.130476 (Original work published 2025)

Motagamwala, A. H., Almallahi, R., Wortman, J., Igenegbai, V. O., & Linic, S. (2021). Stable and selective catalysts for propane dehydrogenation operating at thermodynamic limit. Science, 373, 217-222. https://doi.org/10.1126/SCIENCE.ABG7894 (Original work published 2025)

Yan, L., Witt, P. M., Edgar, T. F., & Baldea, M. (2021). Static and Dynamic Intensification of Water–Ethylene Glycol Separation Using a Dividing Wall Column. Industrial and Engineering Chemistry Research, 60, 3027-3037. https://doi.org/10.1021/acs.iecr.0c06139 (Original work published 2025)

Shade, D., Marszalek, B., & Walton, K. S. (2021). Structural similarity, synthesis, and adsorption properties of aluminum-based metal-organic frameworks. Adsorption, 27, 227-236. https://doi.org/10.1007/s10450-020-00282-9 (Original work published 2025)

Malhotra, A., Chen, W., Goyal, H., Plaza-Gonzalez, P. J., Julian, I., Catala-Civera, J. M., & Vlachos, D. G. (2021). Temperature Homogeneity under Selective and Localized Microwave Heating in Structured Flow Reactors. Industrial and Engineering Chemistry Research, 60, 6835-6847. https://doi.org/10.1021/acs.iecr.0c05580 (Original work published 2025)

Kirkes, T. E., Saravi, S. H., & Chen, C.-C. (2021). Thermodynamic Modeling of Aqueous LiCl, LiBr, LiI, and LiNO3 Solutions. Fluid Phase Equilibria, 531, 112914. https://doi.org/10.1016/j.fluid.2020.112914 (Original work published 2025)

Jovanovic, G. N., Coblyn, M. Y., & Plazl, I. (2021). Time scale analysis & characteristic times in microscale-based bio-chemical processes: Part II – Bioreactors with immobilized cells, and process flowsheet analysis. Chemical Engineering Science, 236, 116499. https://doi.org/10.1016/j.ces.2021.116499 (Original work published 2025)

Jovanovic, G. N., Coblyn, M. Y., & Plazl, I. (2021). Time scale analysis & characteristic times in microscale-based chemical and biochemical processes: Part I – Concepts and origins. Chemical Engineering Science, 238, 116502. https://doi.org/10.1016/j.ces.2021.116502 (Original work published 2025)

Naidu, H., Liu, J., Kahraman, O., & Feng, H. (2021). Ultrasound-Assisted Nonthermal, Nonequilibrium Separation of Organic Molecules from Their Binary Aqueous Solutions: Effect of Solute Properties on Separation. ACS Sustainable Chemistry & Engineering, 9, 16506-16518. https://doi.org/10.1021/acssuschemeng.1c06793 (Original work published 2025)

Wittreich, G. R., Gu, G. H., Robinson, D. J., Katsoulakis, M. A., & Vlachos, D. G. (2021). Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional. The Journal of Physical Chemistry C, 125, 18187-18196. https://doi.org/10.1021/acs.jpcc.1c04754 (Original work published 2025)

Liu, J., McCool, B., Johnson, J. R., Rangnekar, N., Daoutidis, P., & Tsapatsis, M. (2021). Mathematical modeling and parameter estimation of MFI membranes for para/ortho-xylene separation. AIChE Journal, 67, e17232. https://doi.org/https://doi.org/10.1002/aic.17232 (Original work published 2025)

Kurdziel, S. J., Lansford, J. L., & Vlachos, D. G. (2021). Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations. The Journal of Physical Chemistry, 125, 19780-19790. https://doi.org/https://doi.org/10.1021/acs.jpcc.1c05425 (Original work published 2025)

Ghayoor, M., Mirzababaei, S., Sittiho, A., Charit, I., Paul, B. K., & Pasebani, S. (2021). Thermal stability of additively manufactured austenitic 304L alloy. Journal of Materials Science & Technology, 83, 208-218. https://doi.org/https://doi.org/10.1016/j.jmst.2020.12.033 (Original work published 2025)

Hsiao, Y. W., Anastasopoulou, A., Ierapetritou, M., & Vlachos, D. G. (2021). Cost and energy efficient cyclic separation of 5-hydroxymethyl furfural from an aqueous solution. Green Chemistry, 23, 4008-4023. https://doi.org/10.1039/D1GC00841B (Original work published 2025)

Thakur, A. K., Lin, B., Nowrin, F. H., & Malmali, M. (2021). Comparing Structure and Sorption Characteristics of Laser-Induced Graphene (LIG) from Various Polymeric Substrates. ACS ES&T Water, 2, 75-87. https://doi.org/10.1021/acsestwater.1c00259 (Original work published 2025)

Hao, Y., & Chen, C.-C. (2021). Nonrandom two-liquid activity coefficient model with association theory. AIChE Journal, 67, e17061. https://doi.org/https://doi.org/10.1002/aic.17061 (Original work published 2025)

Sees, M. D., Kirkes, T., & Chen, C. C. (2021). A simple and practical process modeling methodology for pressure swing adsorption. Computers and Chemical Engineering, 147, 107235. https://doi.org/10.1016/j.compchemeng.2021.107235 (Original work published 2025)

Peng, Y., Shinde, P. S., & Reddy, R. G. (2021). Diffusion coefficient and nucleation density studies on electrochemical deposition of aluminum from chloroaluminate ionic liquid electrolytes. Journal of Electroanalytical Chemistry, 895, 115363. https://doi.org/https://doi.org/10.1016/j.jelechem.2021.115363 (Original work published 2025)

Paul, B. K., O’Connor, J. T., & Haapala, K. R. (2021). Managing Business Risk in Modular Chemical Process Intensification. Chemical Engineering Progress, 22–27. Retrieved from https://www.aiche.org/resources/publications/cep/2021/march/managing-business-risk-modular-chemical-process-intensification (Original work published 2025)

Park, J., Yoon, H. W., Nassr, M., Hill, M. R., Paul, D. R., & Freeman, B. D. (2021). Pure- and mixed-gas transport properties of a microporous Tröger’s Base polymer (PIM-EA-TB). Polymer, 236, 124295. https://doi.org/10.1016/j.polymer.2021.124295 (Original work published 2025)

Yu, Y., Yan, N., Freeman, B. D., & Chen, C.-C. (2021). Mobile ion partitioning in ion exchange membranes immersed in saline solutions. Journal of Membrane Science, 620, 118760. https://doi.org/https://doi.org/10.1016/j.memsci.2020.118760 (Original work published 2025)

Chen, T.-Y., Desir, P., Bracconi, M., Saha, B., Maestri, M., & Vlachos, D. G. (2021). Liquid–Liquid Microfluidic Flows for Ultrafast 5-Hydroxymethyl Furfural Extraction. Industrial & Engineering Chemistry Research, 60, 3723-3735. https://doi.org/10.1021/acs.iecr.0c05759 (Original work published 2025)

Athaley, A., Zhang, Y., Papoutsakis, E. T., & Ierapetritou, M. (2021). Techno-economic and Life Cycle Analysis of MixAlco® Processes for Mixed Alcohol Production from Brown Algae. Applied Biochemistry and Biotechnology, 193, 2964-2982. https://doi.org/10.1007/s12010-021-03578-w (Original work published 2025)

Bradley, W., & Boukouvala, F. (2021). Two-stage Approach to Parameter Estimation of Differential Equations using Neural ODEs. Industrial & Engineering Chemistry Research, 60, 16330-16344. https://doi.org/https://doi.org/10.1021/acs.iecr.1c00552 (Original work published 2025)

Deng, Y., Xu, S., Webb, K., Wright, H., Dimick, P. S., Cremaschi, S., & Eden, M. R. (2020). Sensitivity Analysis of Desulfurization Costs for Small-Scale Natural Gas Sweetening Units. In S. Pierucci, F. Manenti, G. L. Bozzano, & D. Manca (Eds.), Computer Aided Chemical Engineering (Vol. 48, pp. 973–978). Elsevier. https://doi.org/10.1016/B978-0-12-823377-1.50163-4 (Original work published 2025)

Tian, Y. P., & Pistikopoulos, E. N. (2020). Operability and Safety Considerations in Process Intensification. IFAC-PapersOnLine, 53, 11434-11439. Berlin, Germany: Elsevier. https://doi.org/https://doi.org/10.1016/j.ifacol.2020.12.580

Xu, S., Deng, Y., Cremaschi, S., Eden, M., Webb, K., Wright, H., & Dimick, P. (2020). Sour Gas Sweetening Technologies for Distributed Resources – A Process Simulation Study. 30th European Symposium on Computer Aided Process Engineering, 48, 1483-1488. https://doi.org/10.1016/B978-0-12-823377-1.50248-2

Cao, K., Siddhamshetty, P., Ahn, Y., El-Halwagi, M. M., & Kwon, J. (2020). Study of Time-varying Wastewater Recovery Ratio Across Multiple Countries in the Eagle Ford and Marcellus Shale Plays. Applied Energy Symposium. Presented at the. Cambridge, MA: Energy Proceedings. https://doi.org/https://doi.org/10.46855/energy-proceedings-6864 (Original work published 2025)

Zeng, Z., & Cremaschi, S. (2020). A New Lagrangian Relaxation Approach for Multistage Stochastic Programs under Endogenous Uncertainties. Computer Aided Engineering, 48, 1855-1860. Virtual: Elsevier. https://doi.org/10.1016/B978-0-12-823377-1.50310-4

Caudle, B., Gorensek, M. B., & Chen, C.-C. (2020). A Novel Approach to Modeling Biomass Pyrolysis in a Fluidized Bed Reactor. ACS Sustainable Chemistry & Engineering, 8, 14605–14615. https://doi.org/https://doi.org/10.1021/acssuschemeng.0c05783 (Original work published 2025)

Peng, Y., Shinde, P., & Reddy, R. G. (2020). Nucleation Study on Deposition of Aluminum from 1-Butyl-3-Methylimidazolium Chloride and Aluminum Chloride Ionic Liquid Electrolyte. ECS Transactions, 98, 199. https://doi.org/10.1149/09810.0199ecst

Avraamidou, S., Baratsas, S. G., Tian, Y., & Pistikopoulos, E. N. (2020). Circular Economy - A challenge and an opportunity for Process Systems Engineering. Computers & Chemical Engineering, 133, 106629. https://doi.org/https://doi.org/10.1016/j.compchemeng.2019.106629 (Original work published 2025)

Arora, A., Li, J., Zantye, M. S., & Hasan, M. M. F. (2020). Design standardization of unit operations for reducing the capital intensity and cost of small-scale chemical processes. AIChE Journal, 66, e16802. https://doi.org/10.1002/aic.16802 (Original work published 2025)

Ashraf, A., Tacchino, S., Peela, N. R., Ercolino, G., Gill, K. K., Vlachos, D. G., & Specchia, S. (2020). Experimental Insights into the Coupling of Methane Combustion and Steam Reforming in a Catalytic Plate Reactor in Transient Mode. Industrial & Engineering Chemistry Research, 60, 196-209. https://doi.org/10.1021/acs.iecr.0c04837 (Original work published 2025)