Submissions from 2020
Catalytic Encounters at the Molecular Level: Gabor A. Somorjai Award Symposium for Creative Research in Catalysis in Honor of Professor Manos Mavrikakis, Ye Xu and Lars C. Grabow
Hydrogen Adsorption on Ordered and Disordered Pt-Ni Alloys, Shengjie Zhang, Duane D. Johnson, William A. Shelton, and Ye Xu
Operation optimization of a cryogenic NGL recovery unit using deep learning based surrogate modeling, Wenbo Zhu, Jorge Chebeir, and Jose A. Romagnoli
A Deep Learning Approach on Surrogate Model Optimization of a Cryogenic NGL Recovery Unit Operation, Wenbo Zhu, Jorge Chebeir, Zachary Webb, and Jose Romagnoli
Submissions from 2019
Reaction pathways for HCN on transition metal surfaces, Mohammed Abdel-Rahman, Xu Feng, Mark Muir, Kushal Ghale, Ye Xu, and Michael Trenary
Simulation-based optimization and control of a natural gas liquids recovery unit, Jorge Chebeir, Santiago D. Salas, and Jose A. Romagnoli
Operability assessment on alternative natural gas liquids recovery schemes, J. Chebeir, S. D. Salas, and J. A. Romagnoli
An environment for topology analysis and data reconciliation of the pre-heat train in an industrial refinery, J. Chebeir, Z. T. Webb, and J. A. Romagnoli
Bioalcohol production from acidogenic products via a two-step process: A case study of butyric acid to butanol, Seong Heon Cho, Juyeon Kim, Jeehoon Han, Daewon Lee, Hyung Ju Kim, Yong Tae Kim, Xun Cheng, Ye Xu, Jechan Lee, and Eilhann E. Kwon
Static microdroplet array generated by spraying and analyzed with automated microscopy and image processing, Christian Danielson, Gavin Pappas, Lance Phelps, Adam T. Melvin, and Kidong Park
Effect of Moisture on Dopant Segregation in Solid Hosts, Pragathi Darapaneni, Natalia S. Moura, Darrell Harry, David A. Cullen, Kerry M. Dooley, and James A. Dorman
Joint dynamic data reconciliation/parameter estimation: Application to an industrial pyrolysis reactor, G. Fadda, J. Chebeir, S. D. Salas, and J. A. Romagnoli
Smart soft materials based on fatty acids, Anne Laure Fameau, Bhuvnesh Bharti, and Orlin Velev
CO2 electrochemical reduction at thiolate-modified bulk Au electrodes, Yuxin Fang, Xun Cheng, John C. Flake, and Ye Xu
Directed Printing and Reconfiguration of Thermoresponsive Silica-pNIPAM Nanocomposites, Yusheng Guo, Jorge A. Belgodere, Yingzhen Ma, Jangwook P. Jung, and Bhuvnesh Bharti
Rapid screening of ternary rare-earth – Transition metal catalysts for dry reforming of methane and characterization of final structures, Changyi Jiang, Monica Roy Akkullu, Bo Li, Jose C. Davila, Michael J. Janik, and Kerry M. Dooley
Directed propulsion of spherical particles along three dimensional helical trajectories, Jin Gyun Lee, Allan M. Brooks, William A. Shelton, Kyle J. Bishop, and Bhuvnesh Bharti
Engineering a Bi-Conical Microchip as Vascular Stenosis Model, Yan Li, Jianchun Wang, Wei Wan, Chengmin Chen, Xueying Wang, Pei Zhao, Yanjin Hou, Hanmei Tian, Jianmei Wang, Krishnaswamy Nandakumar, et al.
A comparative study of different deep learning models for the prediction of natural gas demand and price in the United States, Vidhyadhar Manee, Jorge Chebeir, and Jose A. Romagnoli
Deep Learning-based Sensor for Crystal Size and Contour Characterization, Vidhyadhar Manee, Wenbo Zhu, and José A. Romagnoli
A Deep Learning Image-Based Sensor for Real-Time Crystal Size Distribution Characterization, V. Manee, W. Zhu, and J. A. Romagnoli
Model-free simulation and fed-batch control of cyanobacterial-phycocyanin production by artificial neural network and deep reinforcement learning, Yan Ma, Michael G. Benton, and Jose A. Romagnoli
Continuous control of a polymerization system with deep reinforcement learning, Yan Ma, Wenbo Zhu, Michael G. Benton, and José Romagnoli
Efficiency enhancements of a restricted stochastic search algorithm for locating local and global minima, William C. McKee, Saurin H. Rawal, and Ye Xu
pH-Induced reorientation of cytochrome c on silica nanoparticles, Jens Meissner, Yao Wu, Jacques Jestin, William A. Shelton, Gerhard H. Findenegg, and Bhuvnesh Bharti
Stabilizing the B-site oxidation state in ABO perovskite nanoparticles, Tochukwu Ofoegbuna, Pragathi Darapaneni, Smriti Sahu, Craig Plaisance, and James A. Dorman
CPProtectides: Rapid uptake of well-folded β-hairpin peptides with enhanced resistance to intracellular degradation, Nora Safa, Jeffery C. Anderson, Manibarathi Vaithiyanathan, Jacob H. Pettigrew, Gavin A. Pappas, Dong Liu, Ted J. Gauthier, and Adam T. Melvin
Direct measurement of deubiquitinating enzyme activity in intact cells using a protease-resistant, cell-permeable, peptide-based reporter, Nora Safa, Jacob H. Pettigrew, Ted J. Gauthier, and Adam T. Melvin
Population-based analysis of cell-penetrating peptide uptake using a microfluidic droplet trapping array, Nora Safa, Manibarathi Vaithiyanathan, Shayan Sombolestani, Seleipiri Charles, and Adam T. Melvin
Data-driven estimation of significant kinetic parameters applied to the synthesis of polyolefins, Santiago D. Salas, Amanda L.T. Brandão, João B.P. Soares, and José A. Romagnoli
A geometric observer design for a semi-batch free-radical polymerization system, S. D. Salas, J. A. Romagnoli, S. Tronci, and R. Baratti
Luminescent nanomaterials for droplet tracking in a microfluidic trapping array, Manibarathi Vaithiyanathan, Khashayar R Bajgiran, Pragathi Darapaneni, Nora Safa, James A. Dorman, and Adam T. Melvin
FluoroCellTrack: An algorithm for automated analysis of high-throughput droplet microfluidic data, Manibarathi Vaithiyanathan, Nora Safa, and Adam T. Melvin
Correlation of circular differential optical absorption with geometric chirality in plasmonic meta-atoms, Jon C. Wilson, Philipp Gutsche, Sven Herrmann, Sven Burger, and Kevin M. McPeak
Directed Pore Uptake and Phase Separation of Surfactant Solutions under Confinement, Yao Wu, Yingzhen Ma, Lilin He, Gernot Rother, William A. Shelton, and Bhuvnesh Bharti
Modeling/simulation of the dividing wall column by using the rigorous model, Chi Zhai, Qinjun Liu, Jose A. Romagnoli, and Wei Sun
An identified ensemble within a neocortical circuit encodes essential information for genetically-enhanced visual shape learning, Guo-Rong Zhang, Hua Zhao, Eui M. Choi, Michael Svestka, Xiaodan Wang, Aarti Nagayach, Anshuman Singh, Robert G. Cook, and Alfred I. Geller
Coupling of Acetaldehyde to Crotonaldehyde on CeO 2-x (111): Bifunctional Mechanism and Role of Oxygen Vacancies, Chuanlin Zhao, Charles Watt, Paul R. Kent, Steven H. Overbury, David R. Mullins, Florencia C. Calaza, Aditya Savara, and Ye Xu
A Deep Learning Approach for Process Data Visualization Using t-Distributed Stochastic Neighbor Embedding, Wenbo Zhu, Zachary T. Webb, Kaitian Mao, and José Romagnoli
A deep learning approach on industrial pyrolysis reactor monitoring, Wenbo Zhu, Yibin Zhan, and Jose A. Romagnoli
Deep learning for pyrolysis reactor monitoring: From thermal imaging toward smart monitoring system, W. Zhu, Y. Ma, M. G. Benton, J. A. Romagnoli, and Y. Zhan
Submissions from 2018
An experimental and theoretical study of adenine adsorption on Au(111), Robert G. Acres, Xun Cheng, Klára Beranová, Sofiia Bercha, Tomáš Skála, Vladimír Matolín, Ye Xu, Kevin C. Prince, and Nataliya Tsud
Electrochemical reduction of CO2 at CuAu nanoparticles: size and alloy effects, Evan Andrews, Yuxin Fang, and John Flake
Microfluidic and Paper-Based Devices for Disease Detection and Diagnostic Research, Joshua M. Campbell, Joseph B. Balhoff, Grant M. Landwehr, Sharif M. Rahman, Manibarathi Vaithiyanathan, and Adam Melvin
A general synthesis approach for supported bimetallic nanoparticles via surface inorganometallic chemistry, Kunlun Ding, David A. Cullen, Laibao Zhang, Zhi Cao, Amitava D. Roy, Ilia N. Ivanov, and Dongmei Cao
C1 Catalysis Symposium, Kunlun Ding, James J. Spivey, Nitin Kumar, and Zi Wang
Functionalized silica facilitated proton-coupled electron transfer in electrochemical reduction of CO2, Yuxin Fang and John C. Flake
Functionalized silica facilitated proton-coupled electron transfer in electrochemical reduction of CO2, Yuxin Fang and John C. Flake
A model-based approach for controlling particle size distribution in combined cooling-antisolvent crystallization processes, N. Ghadipasha, J. A. Romagnoli, S. Tronci, and R. Baratti
Reconsidering the Analysis of Refractive-Index-Matched Polymer/Polymer/Solvent Tracer Diffusion Experiments, Brian F. Hanley
PCA-SDG Based Process Monitoring and Fault Diagnosis: Application to an Industrial Pyrolysis Furnace, Xianyao Han, Shengwei Tian, Jose A. Romagnoli, Hui Li, and Wei Sun
Investigation of an early season river flood pulse: Carbon cycling in a subtropical estuary, Benjamin J. Haywood, John R. White, and Robert L. Cook
Linear Mathematical Models in Chemical Engineering, Martin A. Hjortso
Low Temperature Direct Conversion of Methane using a Solid Superacid, Swarom Kanitkar, James H. Carter, Graham J. Hutchings, Kunlun Ding, and James J. Spivey
Biophysical analysis of fluid shear stress induced cellular deformation in a microfluidic device, Grant M. Landwehr, Andrew J. Kristof, Sharif M. Rahman, Jacob H. Pettigrew, Rachael Coates, Joseph B. Balhoff, Ursula L. Triantafillu, Yonghyun Kim, and Adam T. Melvin
Rare Earth/Transition Metal Oxides for Syngas Tar Reforming: A Model Compound Study, Jaren Lee, Rui Li, Michael J. Janik, and Kerry M. Dooley
Binding of Lignin Nanoparticles at Oil-Water Interfaces: An Ecofriendly Alternative to Oil Spill Recovery, Jin Gyun Lee, Luke L. Larive, Kalliat T. Valsaraj, and Bhuvnesh Bharti
Magnetic Field-Driven Convection for Directed Surface Patterning of Colloids, Jin Gyun Lee, Vanel Porter, William A. Shelton, and Bhuvnesh Bharti
A research experience for undergraduates (REU) program coupling energy-related research with training in entrepreneurship, Adam T. Melvin and Mike Benton
Cyanobacteria as photoautotrophic biofactories of high-value chemicals, Daniel Noreña-Caro and Michael G. Benton
Diffusion of Rodlike Polymers: Pulsed Gradient Spin Echo NMR of Poly(γ-stearyl-α,l-glutamate) Solutions and the Importance of Helix Stability, Cornelia Rosu, Ernst von Meerwall, and Paul S. Russo
Real-Time Nonlinear State Estimation in Polymerization Reactors for Smart Manufacturing, Santiago D. Salas, Jorge Chebeir, Stefania Tronci, Roberto Baratti, and José A. Romagnoli
Framework design for weight-average molecular weight control in semi-batch polymerization, S. D. Salas, N. Ghadipasha, W. Zhu, T. Mcafee, T. Zekoski, W. F. Reed, and J. A. Romagnoli
Steam-assisted crystallized Fe-ZSM-5 materials and their unprecedented activity in benzene hydroxylation to phenol using hydrogen peroxide, Meysam Shahami, Kerry M. Dooley, and Daniel F. Shantz
Data mining and clustering in chemical process databases for monitoring and knowledge discovery, Michael C. Thomas, Wenbo Zhu, and Jose A. Romagnoli
Principles of Environmental Thermodynamics and Kinetics, Kallait T. Valsarajis and Elizabeth M. Melvins
Elucidating the Impact of Molecular Structure on the F NMR Dynamics and MRI Performance of Fluorinated Oligomers, Cheng Zhang, Dong Sub Kim, Jimmy Lawrence, Craig J. Hawker, and Andrew K. Whittaker
Formation and elasticity of membranes of the class II hydrophobin Cerato-ulmin at oil-water interfaces, Xujun Zhang, Stephanie M. Kirby, Yuwu Chen, Shelley L. Anna, Lynn M. Walker, Francisco R. Hung, and Paul S. Russo
Theoretical investigation of dephosphorylation of phosphate monoesters on CeO2(111), Chuanlin Zhao and Ye Xu
Deep Learning Based Soft Sensor and Its Application on a Pyrolysis Reactor for Compositions Predictions of Gas Phase Components, Wenbo Zhu, Yan Ma, Yizhong Zhou, Michael Benton, and Jose Romagnoli
Adaptive k-Nearest-Neighbor Method for Process Monitoring, Wenbo Zhu, Wei Sun, and José Romagnoli
Generic Process Visualization Using Parametric t-SNE, Wenbo Zhu, Zachary Webb, Xianyao Han, Kaitian Mao, Wei Sun, and José Romagnoli
Submissions from 2017
Computational Evaluation of Mixtures of Hydrofluorocarbons and Deep Eutectic Solvents for Absorption Refrigeration Systems, Rubaiyet Abedin, Sharareh Heidarian, John C. Flake, and Francisco R. Hung
The application of compositional modelling to the integration of realistic re-stimulation strategies and unconventional shale gas supply chain optimization, Hope I. Asala, Jorge A.C. Chebeir, Arash Dahi-Taleghani, and Jose A. Romagnoli
A generalized stochastic modelling approach for crystal size distribution in antisolvent crystallization operations, Roberto Baratti, Stefania Tronci, and Jose A. Romagnoli
Fabrication of Photoreactive Biocomposite Coatings via Electric Field-Assisted Assembly of Cyanobacteria, Oscar I. Bernal, Bhuvnesh Bharti, Michael C. Flickinger, and Orlin D. Velev
The Application of Reservoir Simulation to the Optimization of Shale Gas Supply Chain Design and its Water Management Structure, Jorge Chebeir, Hope Asala, Arash Dahi Taleghani, and Jose A. Romagnoli
Development of shale gas supply chain network under market uncertainties, Jorge Chebeir, Aryan Geraili, and Jose Romagnoli
Influence of surfactants and humic acids on Artemia Franciscana's embryonic phospho-metabolite profile as measured by P NMR, Rachel D. Deese, Thomas K. Weldeghiorghis, Benjamin J. Haywood, and Robert L. Cook
Covalent versus localized nature of 4f electrons in ceria: Resonant angle-resolved photoemission spectroscopy and density functional theory, Tomáš Duchoň, Marie Aulická, Eike F. Schwier, Hideaki Iwasawa, Chuanlin Zhao, Ye Xu, Kateřina Veltruská, Kenya Shimada, and Vladimír Matolín
Electrochemical Reduction of CO at Functionalized Au Electrodes, Yuxin Fang and John C. Flake
A robust model-based control approach for online optimal feedback control of polymerization reactors-application to polymerization of acrylamide-water-potassium persulfate (KPS) system, Navid Ghadipasha, Aryan Geraili, Hector E. Hernandez, and Jose A. Romagnoli
On-line model-based control of crystal size distribution in cooling-antisolvent crystallization processes, Navid Ghadipasha, Jose A. Romagnoli, Stefania Tronci, and Roberto Baratti
Online Optimal Feedback Control of Polymerization Reactors: Application to Polymerization of Acrylamide-Water-Potassium Persulfate (KPS) System, Navid Ghadipasha, Wenbo Zhu, Jose A. Romagnoli, Terry McAfee, Thomas Zekoski, and Wayne F. Reed
The real-time multiple operational condition monitoring of Ethylene cracking furnace based on the principal component analysis, Xianyao Han, Shengwei Tian, Jose A. Romagnoli, Yibin Zhan, and Wei Sun
DFT-Based Method for More Accurate Adsorption Energies: An Adaptive Sum of Energies from RPBE and vdW Density Functionals, Alyssa J.R. Hensley, Kushal Ghale, Carolin Rieg, Thanh Dang, Emily Anderst, Felix Studt, Charles T. Campbell, Jean Sabin McEwen, and Ye Xu
Development of β-Hairpin Peptides for the Measurement of SCF-Family E3 Ligase Activity in Vitro via Ornithine Ubiquitination, Kaiulani M. Houston, Adam T. Melvin, Gregery S. Woss, Effrat L. Fayer, Marcey L. Waters, and Nancy L. Allbritton
A decade of effort in addressing the grand challenges in catalysis, Yu Lei and Ye Xu
Mechanistic origin of low polarization in aprotic Na-O2 batteries, Shunchao Ma, William C. McKee, Jiawei Wang, Limin Guo, Martin Jansen, Ye Xu, and Zhangquan Peng
Effects of Tailored Dispersity on the Self-Assembly of Dimethylsiloxane–Methyl Methacrylate Block Co-Oligomers, Bernd Oschmann, Jimmy Lawrence, Morgan W. Schulze, Jing M. Ren, Athina Anastasaki, Yingdong Luo, Mitchell D. Nothling, Christian W. Pester, Kris T. Delaney, Luke A. Connal, et al.
Effects of Tailored Dispersity on the Self-Assembly of Dimethylsiloxane–Methyl Methacrylate Block Co-Oligomers, Bernd Oschmann, Jimmy Lawrence, Morgan W. Schulze, Jing M. Ren, Athina Anastasaki, Yingdong Luo, Mitchell D. Nothling, Christian W. Pester, Kris T. Delaney, Luke A. Connal, et al.
Estimation of electric field effects on the adsorption of molecular superoxide species on Au based on density functional theory, Saurin H. Rawal, William C. McKee, and Ye Xu
Perspective: On the active site model in computational catalyst screening, Karsten Reuter, Craig P. Plaisance, Harald Oberhofer, and Mie Andersen
3D Printing by Multiphase Silicone/Water Capillary Inks, Sangchul Roh, Dishit P. Parekh, Bhuvnesh Bharti, Simeon D. Stoyanov, and Orlin D. Velev
Real time optimal control and state estimation in semi-batch free-radical polymerization reactors, Santiago D. Salas, Wenbo Zhu, Navid Ghadipasha, Jose A. Romagnoli, Terry McAfee, and Wayne F. Reed
Optimization of Renewable Energy Businesses under Operational Level Uncertainties through Extensive Sensitivity Analysis and Stochastic Global Optimization, S. D. Salas, A. Geraili, and J. A. Romagnoli
Online DEKF for State Estimation in Semi-Batch Free-Radical Polymerization Reactors, S. D. Salas, N. Ghadipasha, W. Zhu, J. A. Romagnoli, T. Mcafee, and W. F. Reed
Coking analysis based on the prediction of coil surface temperature in radiation section of ethylene cracking furnace, Shengwei Tian, Xianyao Han, Jose A. Romagnoli, Lifeng Ma, and Wei Sun