Submissions from 2025
Non-Reciprocity, Metastability, and Dynamic Reconfiguration in Co-Assembly of Active and Passive Particles, Ahmed Al Harraq, Ruchi Patel, Jin Gyun Lee, Ope Owoyele, Jaehun Chun, and Bhuvnesh Bharti
Capillary Wave-Assisted Colloidal Assembly, Ma Cayla J. Caso, Luis D.B. Manuel, Cameron Bachar, Minerva G. Schafer, Nicholas S. Lombardo, Gloria E. Alvarado, Alona Komarenko, Kiana Manoo, Ali Mehrnezhad, Kidong Park, et al.
Intermittent CO2 electrolysis needs its time in the sun, Izak Minnie, Hyunjik K. Kim, John Flake, and Dongxia Liu
Electronic and geometric features controlling the reactivity of Mg-vanadate and V2O5 surfaces toward the initial C–H activation of C1–C3 alkanes – A DFT+U study, Hansel Montalvo-Castro, Álvaro Loaiza-Orduz, Randall J. Meyer, Craig Plaisance, and David Hibbitts
Graph-Based Modeling and Molecular Dynamics for Ion Activity Coefficient Prediction in Polymeric Ion-Exchange Membranes, P. Naghshnejad, G. Theis Marchan, T. Olayiwola, R. Kumar, and J. A. Romagnoli
Improved Performance of Catalysts Containing Pt, Pt-Sn, and V in the Dehydrogenation of n-Butane by Radio-Frequency Induction Heating, Cameron L. Roman, Jonathan Lucas, James A. Dorman, and Kerry M. Dooley
Feed-forward loop improves the transient dynamics of an antithetic biological controller, Thales R. Spartalis, Mathias Foo, and Xun Tang
Strong electrostatic adsorption sequence of Ni and Co affects low temperature dry reforming performance over NiCo/MgAlOx/ZrO2, Jin Wang, Jonathan Lucas, Hayato Nakashima, Isao Ogino, Kerry M. Dooley, and Oz M. Gazit
Submissions from 2024
Effects of charge asymmetry on the liquid-liquid phase separation of polyampholytes and their condensate properties, Yaxin An, Tong Gao, Tianyi Wang, Donghui Zhang, and Bhuvnesh Bharti
Recent Mechanistic Insights into Some Enzyme Mimetic Functions of Ceria, Suman Bhasker-Ranganath and Ye Xu
Surface Science View of Perfluoroalkyl Acids (PFAAs) in the Environment, Philip J. Brahana, Ruchi Patel, and Bhuvnesh Bharti
Weathering influences the ice nucleation activity of microplastics, Philip Brahana, Mingyi Zhang, Elias Nakouzi, and Bhuvnesh Bharti
Reconsidering the Reliability of Chemical Process Simulators I: Implementation of the Murphree and Vaporization Efficiencies, Zachary Braswell, Brian F. Hanley, and Holt Ragsdale
Non-Catalytic direct partial oxidation of methane to methanol in a Wall-Coated microreactor, Kelly Cohen, Justin Blanchard, Paul Rodriguez, Kevin Kelly, James A. Dorman, and Kerry M. Dooley
Electrochemical Reduction of CO2: A Common Acetyl Path to Ethylene, Ethanol or Acetate, Monsuru Dauda, John Hendershot, Mustapha Bello, Junghyun Park, Alvaro Loaiza Orduz, Nicholas Lombardo, Orhan Kizilkaya, Phillip Sprunger, Anthony Engler, Craig Plaisance, et al.
Activity and Selectivity in the Electrochemical Reduction of CO2 at CuSnx Electrocatalysts Using a Zero-Gap Membrane Electrode Assembly, Monsuru Dauda, John Hendershot, Mustapha Bello, Junghyun Park, Alvaro Loaiza Orduz, Orhan Kizilkaya, Phillip Sprunger, Anthony Engler, Koffi Yao, Craig Plaisance, et al.
Photoinitiated thermoset polymerization through controlled release of metathesis catalysts encapsulated in poly(phthalaldehyde), Oleg Davydovich, Josephine Lewis, Mikayla Romero, Julia Deitz, Francesca C'deBaca, Jared M. Schwartz, Anthony C. Engler, Paul A. Kohl, Samuel C. Leguizamon, and Brad H. Jones
Field-Directed Motion, Cargo Capture, and Closed-Loop Controlled Navigation of Microellipsoids, Hashir M. Gauri, Ruchi Patel, Nicholas S. Lombardo, Michael A. Bevan, and Bhuvnesh Bharti
Selective Vapor Condensation for the Synthesis and Assembly of Spherical Colloids with a Precise Rough Patch, Kennedy A. Guillot, Philip J. Brahana, Ahmed Al Harraq, Nduka D. Ogbonna, Nicholas S. Lombardo, Jimmy Lawrence, Yaxin An, Michael G. Benton, and Bhuvnesh Bharti
Computational Design of an Electro-Organocatalyst for Conversion of CO2 into Formaldehyde, Foroogh Khezeli and Craig Plaisance
Computational Design of an Electro-Organocatalyst for Conversion of CO2 into Long Chain Aldehydes, Foroogh Khezeli and Craig Plaisance
Operating condition design with a Bayesian optimization approach for pharmaceutical intermediate batch concentration, Chong Liu, Chengyu Han, Chenxi Gu, Wei Sun, Jingde Wang, and Xun Tang
Siamese neural network improves the performance of a convolutional neural network in colloidal self-assembly state classification, Andres Lizano-Villalobos, Benjamin Namikas, and Xun Tang
Chemically Amplified, Dry-Develop Poly(aldehyde) Photoresist, Jose Lopez Ninantay, Anthony Engler, Jared Schwartz, and Paul A. Kohl
Improved Selectivity and Stability in Methane Dry Reforming by Atomic Layer Deposition on Ni-CeO2-ZrO2/Al2O3 Catalysts, Jonathan Lucas, Nirenjan Shenoy Padmanabha Naveen, Michael J. Janik, Konstantinos Alexopoulos, Gina Noh, Divakar Aireddy, Kunlun Ding, James A. Dorman, and Kerry M. Dooley
MOLA: Enhancing Industrial Process Monitoring Using a Multi-Block Orthogonal Long Short-Term Memory Autoencoder, Fangyuan Ma, Cheng Ji, Jingde Wang, Wei Sun, Xun Tang, and Zheyu Jiang
Exploring nontraditional LSTM architectures for modeling demethanizer column operations, Marta Mandis, Roberto Baratti, Jorge Chebeir, Stefania Tronci, and José A. Romagnoli
Palladium Nano-Dispersed and Stabilized in Organically Modified Silicate as a Heterogeneous Catalyst for the Conversion of Aldehydes into O -Silyl Ether Derivatives under Neat Conditions, Caitlyn M. Matherne, Jordan E. Wroblewski, Heather S. Drago, Gabriela T. Marchan, Alexis R. Young, Nkechi Kingsley, Craig P. Plaisance, and Jean Fotie
Vibrational study of CO, O2, and H2 Adsorbed on the CoCrFeNi (110) High Entropy Alloy Surface, Frank McKay, Andrew N. Okafor, David P. Young, Ye Xu, and Phillip T. Sprunger
Theoretical and experimental analysis of the modulated phase grating X-ray interferometer, Hunter Meyer, Joyoni Dey, Sydney Carr, Kyungmin Ham, Leslie G. Butler, Kerry M. Dooley, Ivan Hidrovo, Markus Bleuel, Tamas Varga, Joachim Schulz, et al.
Combining Predictive Models and Reinforcement Learning for Tailored Molecule Generation, Miriam Nnadili, Andrew N. Okafor, David Akinpelu, Teslim Olayiwola, and Jose Romagnoli
Surfactant-Specific AI-Driven Molecular Design: Integrating Generative Models, Predictive Modeling, and Reinforcement Learning for Tailored Surfactant Synthesis, Miriam Nnadili, Andrew N. Okafor, Teslim Olayiwola, David Akinpelu, Revati Kumar, and Jose A. Romagnoli
Interparticle Interactions of Dendrimer, Comb, and Linear Grafted Nanoparticles via Coarse-Grained Molecular Dynamics Simulations, Pouria Nourian, Jimmy Lawrence, and Andrew J. Peters
Hydrogen Adsorption on Ordered and Disordered Pt-Fe and Pt-Co Alloys, Andrew Okafor, William A. Shelton, and Ye Xu
Synergizing Data-Driven and Knowledge-Based Hybrid Models for Ionic Separations, Teslim Olayiwola, Luis A. Briceno-Mena, Christopher G. Arges, and Jose A. Romagnoli
Empowering Capacitive Devices: Harnessing Transfer Learning for Enhanced Data-Driven Optimization, Teslim Olayiwola, Revati Kumar, and Jose A. Romagnoli
The Structure, Oxidation States, and Energetics of Co Nanoparticles on CeO2(111): An STM and DFT Study, Md Saeedur Rahman, Nishan Paudyal, Linze Du Hill, Jing Zhou, and Ye Xu
Role of dopant in the formation of reactive oxygen species and oxidation catalysis on CeO2(1 1 1), Md Saeedur Rahman and Ye Xu
A microfluidic approach to study variations in Chlamydomonas reinhardtii alkaline phosphatase activity in response to phosphate availability, Alireza Rahnama, Manibarathi Vaithiyanathan, Luis Briceno-Mena, Travis M. Dugas, Kelly L. Yates, Jose A. Romagnoli, and Adam T. Melvin
High-Order Nonstationary Feature Extraction for Industrial Process Monitoring Based on Multicointegration Analysis, Jingzhi Rao, Cheng Ji, Jingde Wang, Wei Sun, and Jose A. Romagnoli
AI in chemical engineering: Unlocking the power within data, José A. Romagnoli, Luis Briceño-Mena, and Vidhyadhar Manee
Scaling the polymerization of polyaldehydes through continuous flow synthesis, Jared M. Schwartz, Paul A. Kohl, and Anthony Engler
Photoactivated Cyclic Polyphthalaldehyde Microcapsules for Payload Delivery, Youngsu Shin, Jared M. Schwartz, Anthony C. Engler, Brad Jones, Oleg Davydovich, and Paul A. Kohl
Data-based health indicator extraction for battery SOH estimation via deep learning, Tingting Tao, Cheng Ji, Jindong Dai, Jingzhi Rao, Jingde Wang, Wei Sun, and Jose Romagnoli
FASTMAN-JMP: All-in-one Tool for Data Mining and Model Building, Kyle Territo and Jose Romagnoli
Trends in hot carrier distribution for disordered noble-transition metal alloys, Eklavya Thareja, Kevin M. McPeak, Phillip T. Sprunger, Ilya Vekhter, and William A. Shelton
Anomalous Role of Carbon in Pd-Catalyzed Selective Hydrogenation, Peng Zhai, Divakar R. Aireddy, Mark B. Berko, Ahmad Arshadi, Michael J. Zachman, David A. Cullen, Ye Xu, and Kunlun Ding
The role of surface chemistry in the synthesis of supported CuPd bimetallic/intermetallic catalysts for selective hydrogenation reactions, Peng Zhai, David A. Cullen, and Kunlun Ding
Submissions from 2023
TiOx-supported Na-Mn-W oxides for the oxidative coupling of methane, Divakar R. Aireddy, Amitava Roy, David A. Cullen, and Kunlun Ding
Deconvoluting charge-transfer, mass transfer, and ohmic resistances in phosphonic acid-sulfonic acid ionomer binders used in electrochemical hydrogen pumps, Karthik Arunagiri, Andrew Jark Wah Wong, Luis Briceno-Mena, Hania Mohamed Gaber Hassan Elsayed, José A. Romagnoli, Michael J. Janik, and Christopher G. Arges
Low temperature catalytic conversion of CH4, CO2, and C2H4 to value-added C3 oxygenates and olefins via C1-C2 coupling on Pd-Au/CeO2, A. K.M.Kazi Aurnob, Kunlun Ding, Douglas R. Kauffman, and James J. Spivey
Solvent-Free Depolymerization of Plastic Waste Enabled by Plastic-Catalyst Interfacial Engineering, Xiaoshen Bai, Divakar R. Aireddy, Amitava Roy, and Kunlun Ding
Erratum: Hydrolysis of Acetamide on Low-Index CeO2 Surfaces: Ceria as a Deamidation and General De-esterification Catalyst (ACS Catal. (2022) 12:16 (10222−10234) DOI: 10.1021/acscatal.2c02514), Suman Bhasker-Ranganath and Ye Xu
Active Colloids as Models, Materials, and Machines, Kyle J.M. Bishop, Sibani Lisa Biswal, and Bhuvnesh Bharti
Uptake and release of perfluoroalkyl carboxylic acids (PFCAs) from macro and microplastics, Philip J. Brahana, Ahmed Al Harraq, Luis E. Saab, Ruby Roberg, Kaillat T. Valsaraj, and Bhuvnesh Bharti
Machine learning-based surrogate models and transfer learning for derivative free optimization of HT-PEM fuel cells, Luis A. Briceno-Mena, Christopher G. Arges, and Jose A. Romagnoli
SI: Natural gas catalysis, Kunlun Ding and Yizhi Xiang
Feature Embedding of Molecular Dynamics-Based Descriptors for Modeling Electrochemical Separation Processes, H. K.Gallage Dona, T. Olayiwola, L. A. Briceno-Mena, C. G. Arges, R. Kumar, and J. A. Romagnoli
Determining Ion Activity Coefficients in Ion-Exchange Membranes with Machine Learning and Molecular Dynamics Simulations, Hishara Keshani Gallage Dona, Teslim Olayiwola, Luis A. Briceno-Mena, Christopher G. Arges, Revati Kumar, and Jose A. Romagnoli
Magnetic field enabled in situ control over the structure and dynamics of colloids interacting via SALR potentials, Hashir M. Gauri, Zachary M. Sherman, Ahmed Al Harraq, Thomas M. Truskett, and Bhuvnesh Bharti
Computational Reverse-Engineering Analysis for Scattering Experiments for Form Factor and Structure Factor Determination (“P(q) and S(q) CREASE”), Christian M. Heil, Yingzhen Ma, Bhuvnesh Bharti, and Arthi Jayaraman
An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition, S. M.Rezwanul Islam, Foroogh Khezeli, Stefan Ringe, and Craig Plaisance
K-O2 electrochemistry at the Au/DMSO interface probed by in situ spectroscopy and theoretical calculations, Jinwen Liu, Limin Guo, Ye Xu, Jun Huang, and Zhangquan Peng
Convolutional neural network-based colloidal self-assembly state classification, Andres Lizano and Xun Tang
A Demethanizer column Digital twin with non-conventional LSTM neural networks arrangement, Marta Mandis, Roberto Baratti, Jorge Chebeir, Stefania Tronci, and José A. Romagnoli
Monodisperse Sub-100 nm Au Nanoshells for Low-Fluence Deep-Tissue Photoacoustic Imaging, Luis D.B. Manuel, Vinoin Devpaul Vincely, Carolyn L. Bayer, and Kevin M. McPeak
Synergistic Role of Temperature and Salinity in Aggregation of Nonionic Surfactant-Coated Silica Nanoparticles, Yingzhen Ma, Christian Heil, Gergely Nagy, William T. Heller, Yaxin An, Arthi Jayaraman, and Bhuvnesh Bharti
Interfacial Activity and Surface pKa of Perfluoroalkyl Carboxylic Acids (PFCAs), Ruchi Patel, Luis E. Saab, Philip J. Brahana, Kalliat T. Valsaraj, and Bhuvnesh Bharti
Biofilm Formation Influences the Wettability and Settling of Microplastics, Amber J. Pete, Philip J. Brahana, Mustapha Bello, Michael G. Benton, and Bhuvnesh Bharti
Chitosan-Coated Lignin Nanoparticles Enhance Adsorption and Proliferation of Alcanivorax borkumensis at the Hexadecane-Water Interface, Amber J. Pete, Jin Gyun Lee, Michael G. Benton, and Bhuvnesh Bharti
Acetate formation on metals via CH4 carboxylation by CO2: A DFT study, Md Saeedur Rahman and Ye Xu
Fluorometric Characterization of DUB Activity: From Single-Enzyme Reactions to Live Intact Cells, Alireza Rahnama and Adam T. Melvin
Applied Mathematics and Modeling for Chemical Engineers, Richard G. Rice
Unsupervised learning: Local and global structure preservation in industrial data, Estelle E. Seghers, Luis A. Briceno-Mena, and José A. Romagnoli
Data-Driven Process Monitoring for Knowledge Discovery: Local and Global Structures, Estelle E. Seghers and José A. Romagnoli
Role of phosphorous in transition metal phosphides for selective hydrogenolysis of hindered C–O bonds, Conor Waldt, Hansel Montalvo-Castro, Abdulrahman Almithn, Álvaro Loaiza-Orduz, Craig Plaisance, and David Hibbitts
Zeolite Supported Pt for Depolymerization of Polyethylene by Induction Heating, Bernard Whajah, Joseph N. Heil, Cameron L. Roman, James A. Dorman, and Kerry M. Dooley
Progress Toward a Comprehensive Model for Mass Transfer in Structured Packings, Jack Wilfert and Brian F. Hanley
CO2-mediated oxidative dehydrogenation of propane enabled by Pt-based bimetallic catalysts, Peng Zhai, Zhenhua Xie, Erwei Huang, Divakar R. Aireddy, Haoran Yu, David A. Cullen, Ping Liu, Jingguang G. Chen, and Kunlun Ding
Submissions from 2022
Elucidating the Roles of Amorphous Alumina Overcoat in Palladium-Catalyzed Selective Hydrogenation, Divakar R. Aireddy, Haoran Yu, David A. Cullen, and Kunlun Ding
A guide to design the trajectory of active particles: From fundamentals to applications, Ahmed Al Harraq, Mustapha Bello, and Bhuvnesh Bharti
Microplastics through the Lens of Colloid Science, Ahmed Al Harraq and Bhuvnesh Bharti
Effects of Weathering on Microplastic Dispersibility and Pollutant Uptake Capacity, Ahmed Al Harraq, Philip J. Brahana, Olivia Arcemont, Donghui Zhang, Kalliat T. Valsaraj, and Bhuvnesh Bharti
Dual nature of magnetic nanoparticle dispersions enables control over short-range attraction and long-range repulsion interactions, Ahmed Al Harraq, Aubry A. Hymel, Emily Lin, Thomas M. Truskett, and Bhuvnesh Bharti
Hydrolysis of Acetamide on Low-Index CeO Surfaces: Ceria as a Deamidation and General De-esterification Catalyst, Suman Bhasker-Ranganath and Ye Xu
Machine Learning-Based Surrogate Models and Transfer Learning for Derivative Free Optimization of HTPEM Fuel Cells, Luis A. Briceno-Mena, Christopher G. Arges, and Jose A. Romagnoli
Data mining and knowledge discovery in chemical processes: Effect of alternative processing techniques, Luis A. Briceno-Mena, Miriam Nnadili, Michael G. Benton, and Jose A. Romagnoli
PemNet: A Transfer Learning-Based Modeling Approach of High-Temperature Polymer Electrolyte Membrane Electrochemical Systems, Luis A. Briceno-Mena, José A. Romagnoli, and Christopher G. Arges
Better colloidal lithography: Tilt-rotate evaporation overcomes the limits of plasma etching, Macayla J. Caso, Michael G. Benton, and Kevin M. McPeak
Versatile strategies to tailor the glass transition temperatures of bottlebrush polymers, Michael Dearman, Nduka D. Ogbonna, Chamberlain A. Amofa, Andrew J. Peters, and Jimmy Lawrence
Field-Induced Assembly and Propulsion of Colloids, Ahmed Al Harraq, Brishty Deb Choudhury, and Bhuvnesh Bharti
How Cargo Identity Alters the Uptake of Cell-Penetrating Peptide (CPP)/Cargo Complexes: A Study on the Effect of Net Cargo Charge and Length, Hannah C. Hymel, Alireza Rahnama, Olivia M. Sanchez, Dong Liu, Ted J. Gauthier, and Adam Melvin
Thermal stability and protective properties of phenylphosphonic acid on Cu(111), Viacheslav Kalinovych, Md Saeedur Rahman, Lesia Piliai, Yuliia Kosto, Sascha L. Mehl, Tomáš Skála, Iva Matolínová, Vladimír Matolín, Kevin C. Prince, Ye Xu, et al.
Generation of 3D Spheroids Using a Thiol-Acrylate Hydrogel Scaffold to Study Endocrine Response in ER Breast Cancer, Anowar H. Khan, Sophia P. Zhou, Margaret Moe, Braulio A. Ortega Quesada, Khashayar R. Bajgiran, Haley R. Lassiter, James A. Dorman, Elizabeth C. Martin, John A. Pojman, and Adam T. Melvin
Resonant Plasmonic–Biomolecular Chiral Interactions in the Far-Ultraviolet: Enantiomeric Discrimination of sub-10 nm Amino Acid Films, Tiago Ramos Leite, Lin Zschiedrich, Orhan Kizilkaya, and Kevin M. McPeak
Performance assessment of control strategies with application to NGL separation units, Marta Mandis, Roberto Baratti, Jorge Chebeir, Stefania Tronci, and José A. Romagnoli
Effect of the demethanizer improved control strategy on the separation train for the NGL separation process, Marta Mandis, Jorge A. Chebeir, José A. Romagnoli, Roberto Baratti, and Stefania Tronci
Learning to navigate a crystallization model with Deep Reinforcement Learning, Vidhyadhar Manee, Roberto Baratti, and Jose A. Romagnoli
Emergent properties from CuPd alloy films under near-infrared excitation, Gregory A. Manoukian, Orhan Kizilkaya, Sergi Lendinez, Luis D. Manuel, Tiago R. Leite, Karunya S. Shirali, William A. Shelton, Phillip T. Sprunger, Jason B. Baxter, and Kevin M. McPeak
Adsorption and Catalytic Activity of Gold Nanoparticles in Mesoporous Silica: Effect of Pore Size and Dispersion Salinity, Yingzhen Ma, Gergely Nagy, Miriam Siebenbürger, Ravneet Kaur, Kerry M. Dooley, and Bhuvnesh Bharti