
Epigallocatechin gallate alters leukotoxin secretion and Aggregatibacter actinomycetemcomitans virulence (04 February 2021)
Angela Brown, En Hyung Chang
We and others have previously shown that epigallocatechin gallate (EGCg) inhibits the activity of an important virulence factor, leukotoxin (LtxA), produced by the oral bacterium Aggregatibacter actinomycetemcomitans, suggesting the potential use of this molecule as an anti-virulence strategy to treat periodontal infections. Here, we sought to better understand the effects of EGCg on toxin secretion and A. actinomycetemcomitans pathogenicity in a co-culture model.

Length of mucin-like domains enhances cell-Ebola virus adhesion by increasing binding probability (2 March 2021)
Xinyu Cui, Nicole Lapinski, Xiaohui (Frank) Zhang, Anand Jagota
Ebola and other viruses often stick to cells in the first stage of infection through spike-like protrusions. Here, for the Ebola virus, we develop coarse-grained molecular models to study how the properties of the protrusions affect adhesion. This work will help identify potential therapies.

John A. McGlynn, Kilian J. Druggan, Kiera J. Croland, Kelly M. Schultz
Human mesenchymal stem cell (hMSC) remodeling is a complex process across many length scales: single cross-links break on the nanometer scale, cellular extensions pull material and degrade paths through the scaffold to enable motility on the micrometer scale and bulk scaffold degradation occurs on macroscopic scales. We measure length scale dependent material properties during cell-mediated remodeling of the pericellular region using techniques developed in our laboratory, namely bi-disperse multiple particle tracking microrheology (MPT) and MPT. By characterizing evolving length scale dependent material properties, new materials can be designed which better mimic native tissue and instruct cell behavior.

Surface chemistry of hydroxyapatite for sustainable n-butanol production from bio-ethanol (16 September 2021)
Jonas Baltrusaitis, Daniyal Kiani
Understanding the catalyst surface chemistry is of paramount importance for the accelerated development of structure-activity/selectivity relationships that form the basis for the rational design and optimization of catalysts at large. Here, we highlight the state-of-the-art understanding regarding the surface chemistry of hydroxyapatite (HAp)—a catalyst that enables the production of value-added alcohols from bio-ethanol.

Molecular Design of Supported MoOx Catalysts with Surface TaOx Promotion for Olefin Metathesis (23 February 2022)
Bin Zhang, Shuting Xiang, Anatoly I. Frenkel, Israel E. Wachs
Surface modification of Al2O3 by tantalum oxide shifted the anchoring sites of MoOx on Al2O3. These changes in anchoring sites of MoOx resulted in an increasing number of active sites with higher specific activity (TOF).

Single-pot Fabrication of Cellulose-Reinforced Solid Polymer Lithium-Ion Conductors (23 February 2022)
Helen Wong, Nian Liu, Elsa Reichmanis
Polymer electrolytes present a promising alternative to conventional liquid electrolytes for flexible power needed for portable electronic systems due to higher mechanical integrity and lower risk of leaking solvent. Here, we demonstrate a ‘single-pot’ synthetic approach using a non-toxic cellulose additive that affords a flexible, free-standing solid polymer electrolyte. The results providea path towards sustainable, polymer electrolytes with performance metrics suitable for applications having lower energy demand.Polymer electrolytes present a promising alternative to conventional liquid electrolytes for flexible power needed for portable electronic systems due to higher mechanical integrity and lower risk of leaking solvent. Here, we demonstrate a ‘single-pot’ synthetic approach using a non-toxic cellulose additive that affords a flexible, free-standing solid polymer electrolyte. The results provide a path towards sustainable, polymer electrolytes with performance metrics suitable for applications having lower energy demand.

Rational design of battery systems with specific performance characteristics are needed to meet the growing, diverse needs of energy storage as batteries penetrate a diverse range of sectors from automobiles to consumer electronics, among others. Here, magnetite nanoparticles were surface modified with molecular entities containing different electronic and ionic conductivities to investigate how the local surface environment affected key battery characteristics. The results contribute to the growing toolset of chemical techniques to modify active materials to create battery systems with specific performance characteristics.

Tailored Coupling of Biomineralized CdS Quantum Dots to rGO to Realize Ambient Aqueous Synthesis of a High-Performance Hydrogen Evolution Photocatalyst (31 August 2020)
John Sakizadeh, Joseph P. Cline, Mark A. Snyder, Christopher J. Kiely, Steven McIntosh
We establish a green, biomineralization route for the efficient synthesis of nanostructured CdS-rGO photocatalysts. These materials can be utilized to directly generate hydrogen fuel from water using sunlight.

New Mechanistic and Reaction Pathway Insights for Oxidative Coupling of Methane (OCM) over Supported Na2WO4/SiO2 Catalysts (2 August 2021)
Sagar Sourav, Yixiao Wang, Daniyal Kiani, Jonas Baltrusaitis, Rebecca R. Fushimi, Israel E. Wachs
Oxidative coupling of methane is a catalytic chemistry whereby methane from shale gas can be converted into valuable products such as ethylene and Ethane. By carefully controlling the synthesis of a promising catalyst, viz. Na2WO4/SiO2, and by using sophisticated spectroscopic techniques, we gained new insights into how the catalyst functions (i.e. the active site and reaction mechanism). Our results provide directions on how to discover new and improved catalysts.

Scalable Biomineralization of CdS Quantum Dots by Immobilized Cystathionine γ-Lyase (17 September 2021)
Nur Koncuy Ozdemir, Joseph P. Cline, Christopher J. Kiely, Steven McIntosh, Mark A. Snyder



Induced activation of the commercial Cu/ZnO/Al203 catalyst for the steam reforming of methanol (20 January 2022)
Didi Li, Fang Xu, Xuan Tang, Sheng Dai, Tiancheng Pu, Xianglin Liu, Pengfei Tian, Fuzhen Xuan, Zhi Xu, Israel E. Wachs, Minghui Zhu
An induced activation strategy was developed to manipulate the catalyst surface reconstruction process for the supported Cu/ZnO/Al2O3 catalyst for methanol steam reforming by controlling the composition of reducing agents during catalyst activation. This treatment resulted in increasing the long-term catalyst stability by threefold and catalytic activity enhanced by twofold.

Anisotropic Responsive Microgels Based on the Cholesteric Phase of Chitin Nanocrystals (23 December 2021)
Sujin Lee, Elsa Reichmanis, Mohan Srinivasarao
Anisotropic stimuli-responsive microgels based upon the cholesteric phase of chitin nanocrystals and N-isopropylacrylamide were designed and synthesized. As designed, the imprinted cholesteric phase induced an asymmetric response to temperature, leading to a change in shape and optical properties. Access to synthetic structures derived from cholesterics embedded within a polymer matrix will provide guidelines for designing biopolymer composites with programmable motion.

Chemical vs. mechanical microstructure evolution in drying colloid and polymer coatings (24 June 2020)
Thitiporn Kaewpetch, James F. Gilchrist
This study watches the structural rearrangement of particles within a drying film using 3D high speed confocal laser scanning microscopy. The structural evolution is tied to the particle interactions and the drying conditions and has applications from industrial and automotive coatings to development of thin films for pharmaceutical drug delivery.

The Solution is the Solution: Data-Driven Elucidation of Solution-to-Device Feature Transfer for π-Conjugated Polymer Semiconductors (16 January 2022)
Connor P. Callaway, Aaron L. Liu, Rahul Venkatesh, Yulong Zheng, Myeongyeon Lee, Carson Meredith, Martha Grover, Chad Risko, Elsa Reichmanis
Data analytics techniques coupled with materials informatics provides opportunities to accelerate the discovery and development of organic semiconductors for electronic devices. This Perspective outlines steps required to incorporate a comprehensive informatics methodology into experimental development of polymer-based organic semiconductor technologies, where data-driven approaches offer predictive capabilities previously unattainable via traditional experimental means.

This work investigates colloidal self-assembly and crystallization in convective deposition in the presence of surfactant. We show that added SDS alters the flow patterns inside the thin film through Marangoni-driven surface stress, which then alters the time for the assembly. The added surfactant can permit more reliable conditions for monolayer coatings.


Computing a Global Degree of Rate Control for Catalytic Systems (5 November 2020)
Srinivas Rangarajan, Huijie Tian
In this paper, we discuss the concept and properties of variance-based global sensitivity analysis, as an expansion of local sensitivity metrics (such as the degree of rate control), for modeling and design of catalytic reaction systems.

Data Science Guided Experiments Identify Conjugated Polymer Solution Concentration as a Key Parameter in Device Performance (11 August 2021)
Rahul Venkatesh, Yulong Zheng, Campbell Viersen, Aaron Liu, Carlos Silva, Martha Grover, Elsa Reichmanis
A data science approach identified polymer solution concentration as a key parameter that helps to define the electronic performance of semiconducting polymers. The results will accelerate the design and development of sustainable materials and processes for flexible devices in applications ranging from energy storage and conversion to ubiquitous sensors for the IoT (Internet of Things).
Experimental design of a “Snap-on” and standalone single-bed oxygen concentrator for medical applications (13 February 2021)
Rama Rao Vemula, Matthew D. Urich, Mayuresh V. Kothare
Recent demand for medical oxygen has grown exponentially due to the recent COVID-19 pandemic. To this end, a novel single-bed, “Snap-on” and standalone, medical oxygen concentrator design based on a rapid pressure swing adsorption process was investigated for continuous oxygen supply.

Towards a chemistry-informed paradigm for designing molecules (March 2022)
Christopher Rzepa, Srinivas Rangarajan
Characterizing Nonuniform Hydrogel Elastic Moduli Using Autofluorescence (16 May 2022)
Gelation phase diagrams of colloidal rod systems measured over a large composition space (27 April 2022)
Measuring the Effects of Cytokines on the Modification of Pericellular Rheology by Human Mesenchymal Stem Cells (9 November 2021)
Correlation of Bulk Degradation and Molecular Release from Enzymatically Degradable Polymeric Hydrogels (13 September 2021)
Rheological properties of phase transitions in polydisperse and monodisperse colloidal rod systems (August 2021)
Shiqin He, Dominic R. Pascucci, Marco Caggioni, Seth Lindberg, Kelly M. Schultz