{"id":78,"date":"2024-10-13T21:39:56","date_gmt":"2024-10-14T02:39:56","guid":{"rendered":"http:\/\/blogs.uakron.edu\/mtsige\/?page_id=78"},"modified":"2025-09-02T13:58:57","modified_gmt":"2025-09-02T18:58:57","slug":"publications","status":"publish","type":"page","link":"https:\/\/blogs.uakron.edu\/mtsige\/publications\/","title":{"rendered":"Recent Publications"},"content":{"rendered":"\n

PFAS removal via adsorption: A synergistic review on advances of experimental and computational approaches | Elsevier<\/a> (2025)<\/strong><\/p>\n\n\n\n

The removal of persistent “forever chemicals” (PFAS) from water is a critical environmental challenge, with adsorption being a key remediation technology. This review examines PFAS adsorption by synergistically analyzing both experimental and computational studies, uniquely considering PFAS behavior in aquatic environments prior to the adsorption event. The analysis highlights how computational methods like DFT and MD simulations provide essential molecular-level insights into adsorption mechanisms that are often inaccessible through experiments alone. The work emphasizes that an integrated experimental-computational approach is crucial for a complete understanding of PFAS adsorption and for designing the next generation of removal technologies.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n
\"\"<\/a><\/figure>\n\n\n\n

Graph Neural Networks for Surface Tension Prediction of Polymers: A Comparative Analysis with Descriptor-Based Models | ACS<\/a> (2025)<\/strong><\/p>\n\n\n\n

Predicting polymer surface tension is crucial for material design, but experimental and simulation methods are often slow and computationally expensive. This study compares the performance of different machine learning models for predicting the surface tension of homopolymers. The graph neural network (GNN) model, which learns directly from molecular graphs, demonstrated superior accuracy and an ability to generalize beyond the training data, a task where descriptor-based models struggled. The work highlights the significant potential of GNNs to accelerate polymer design by accurately predicting complex interfacial properties directly from chemical structure.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n
\"\"<\/a><\/figure>\n\n\n\n

Molecular Dynamics of a Polymer Blend Model on a Solid Substrate | PMC<\/a> (2025)<\/strong><\/p>\n\n\n\n

A polymer’s topology can significantly alter its behavior at interfaces, but the interplay between chain length and architecture in confined blends is complex. This work uses molecular dynamics simulations to study how blends of linear and cyclic polymer chains of various lengths arrange themselves when confined between two attractive solid substrates. The simulations revealed a chain-length dependent crossover: short linear chains are preferentially adsorbed at the interface , whereas long cyclic chains are enriched at the surface. The study provides molecular-level insight into how polymer topology and chain length can be used to control the interfacial composition of polymer blends under solid confinement.<\/p>\n\n\n\n

\"\"<\/a><\/figure>\n\n\n\n

Morphological Transitions and Chain Conformations in AB<\/em>2<\/sub> Miktoarm Star Block Copolymers: A Molecular Dynamics Study | ACS<\/a> (2025)<\/strong><\/p>\n\n\n\n

A polymer’s chain architecture profoundly impacts its self-assembled morphology, but the behavior of asymmetric structures is not fully understood. This study uses molecular dynamics simulations to investigate how the asymmetric architecture of AB2<\/sub><\/em> miktoarm star block copolymers dictates their morphology compared to linear versions. The simulations revealed that at high A-block fractions, the copolymers form unexpected disk-like micelles instead of cylinders or spheres, a deviation from theory attributed to architectural packing constraints. The work provides molecular-level insight into how block asymmetry governs phase behavior, highlighting features that stabilize unique nanostructures.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n
\"\"<\/a><\/figure>\n\n\n\n

Sensing the Small Change of Intermolecular Distance in Supramolecular Assembly by Using the Tunable Emission Wavelength of AIE-Active Luminogens | Wiley<\/a> (2024)<\/strong><\/p>\n\n\n\n

Measuring intermolecular distance in non-crystalline assemblies is a major analytical challenge. This study uses novel macromolecules with aggregation-induced emission (AIE) to show that their fluorescence wavelength directly reports on intermolecular distance across different molecular states. Molecular dynamics simulations support experimental data by showing that closer molecular packing restricts conformations, causing a predictable blue-shift in fluorescence. This work offers a versatile method for sensing intermolecular spacing, which is useful for designing functional nanomaterials.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n
\"\"<\/figure>\n\n\n\n

Understanding Separation of Oil\u2013Water Emulsions by High Surface Area Polymer Gels Using Experimental and Simulation Techniques | ACS<\/a> (2024)<\/strong><\/p>\n\n\n\n

The separation of stable oil-water emulsions is a significant challenge, often requiring materials that can effectively disrupt the surfactant layer at the oil-water interface. This work examines how the surface energy of different high surface area polymer gels dictates their efficiency in separating emulsions through surfactant adsorption. Experimental results were interpreted using atomistic simulations, which detailed the distinct adsorption behaviors and structural configurations of short-chain versus long-chain surfactants on the polymer surface. The study demonstrates how combining experimental analysis with simulation techniques provides a molecular-level understanding of the emulsion separation process.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n
\"\"<\/a><\/figure>\n\n\n\n

Elucidation of Dithiol-yne Comb Polymer Architectures by Tandem Mass Spectrometry and Ion Mobility Techniques | Pol<\/em><\/strong><\/a>ymers<\/em><\/a> (2024)<\/strong><\/p>\n\n\n\n

Polymer properties are influenced by composition, size, and architecture, with architecture being particularly difficult to determine. This study uses tandem mass spectrometry (MS\/MS) and ion mobility mass spectrometry (IM-MS) to differentiate and characterize dithiol-yne comb polymers based on unique fragmentation patterns and drift times. Experimental collision cross-sections (\u03a9) from IM-MS were compared with theoretical values from molecular dynamics simulations, revealing the architectural motifs of these oligomers. The study showcases the effectiveness of combining mass spectrometry techniques to fully understand complex polymer structures.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

Assembly of Dumbbell- and Bola-Shaped Amphiphiles: Vesicles with Condensed Hydrophobic Domains or Blackberry-type Structures with Porous Surfaces? | ACS<\/em> <\/a> (2024)<\/strong><\/p>\n\n\n\n

Dumbbell- and bola-shaped amphiphiles typically self-assemble into vesicles due to hydrophobic interactions. However, this study reveals that the dumbbell-shaped AC60-AC60 amphiphile forms hollow, spherical blackberry structures with porous surfaces, driven by counterion-mediated attraction between the two AC60 head groups rather than hydrophobic forces. This assembly behavior is observed in both organic solvents and aqueous solutions at high pH. Similar assemblies form in bola-type AC60-PEG-AC60 macromolecules, confirming that the organic linker does not dominate the self-assembly process. These porous blackberry structures offer potential for designing nanocontainers with tunable porosity.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

All-atom molecular dynamics simulation of solvent diffusion in an unentangled polystyrene film\u2020 | <\/a>Royal Society of Chemistry<\/a> <\/em>(2024)<\/strong><\/p>\n\n\n\n

This study investigates the diffusion of low molecular weight solvents in unentangled polystyrene films below and above the glass transition temperature. In the glassy state, diffusion follows case II diffusion, characterized by a distinct concentration front separating swollen rubbery and glassy regions, diverging from Fickian diffusion observed above the glass transition. Simulating case II diffusion has been challenging due to its computational demands. To address this, we developed an all-atom molecular dynamics simulation to explore the diffusion process in glassy polymers, offering insights into solvent-polymer interactions.<\/p>\n\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

C<\/strong><\/a>omment on \u201cEffects of topological constraints on linked ring polymers in solvents of varying quality\u201d by Z. A. Dehaghani, I. Chubak, C. N. Likos and M. R. Ejtehadi, Soft Matter<\/em>, 2020, 16, 3029 | Royal Society of Chemistry <\/em><\/a> (2024)<\/strong><\/p>\n\n\n\n

This critique evaluates Dehaghani et al.’s study on the conformational behavior of catenated polymers using coarse-grained simulations. While their work offers valuable insights into poly[n]catenane’s scaling behavior in good solvents, discrepancies arise regarding the reported \u03b8-temperature trends. The methodology for determining \u03b8-temperatures for linear and ring polymers is questioned due to inconsistencies in bead ranges and molecular weights. This comment calls for a reassessment of their methodologies and interpretations, highlighting the need for rigor in studying the physical properties of catenated polymers.<\/p>\n\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

Elucidating multiple reaction pathways for the degradation of antibiotics in water by a self-active single-atom zinc catalyst on biochar\u2020 | Royal Society of Chemistry<\/em><\/a> (2023)<\/strong><\/p>\n\n\n\n

Single-atom catalysts (SACs) show promise for water contaminant degradation. We demonstrate the first Zn single-atom catalyst on biochar (SAZn@BC) that removes 98.0% of trimethoprim (TMP) within 30 minutes without additional reagents. Synthesized via pyrolysis from oak wood, the catalyst features a Zn\u2013N4 coordination structure and redox-active oxygen groups that enable multiple degradation pathways. Density functional theory (DFT) calculations confirm the spontaneous nature of these reactions. SAZn@BC offers an efficient, sustainable solution for water treatment without chemical or light energy inputs.<\/p>\n\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

Theta Temperature Depression of Mechanically Interlocked Polymers: [2]catenane as a Model Polymer | ACS <\/em><\/a> (2023)<\/h4>\n\n\n\n

Polycatenanes have garnered attention for their applications and as models for understanding mechanical interlocking in polymers. Using molecular dynamics simulations, we investigated the conformational properties of [2]catenane polymers in solution, finding that their \u03b8-temperature is lower than that of linear and ring polymers: \u03b8[2]catenane < \u03b8ring < \u03b8linear. The conformation of [2]catenane rings is highly solvent-dependent, resembling free rings in good solvents but deviating in poor solvents. Additionally, thermal blob size (Nblob) follows the predicted relationship with excluded volume, showing stronger dependence on topology in poor solvent conditions.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n

<\/figure><\/p>\n\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

Molecular Dynamics Simulation of Entangled Melts at High Rates: Identifying Entanglement Lockup Mechanism Leading to True Strain Hardening | WILEY<\/a>(2023)<\/strong><\/p>\n\n\n\n

Using molecular dynamics simulations with the bead-spring model, we investigate entanglement lockup during uniaxial melt stretching of entangled polymer melts at high Rouse-Weissenberg numbers (WiR >> 1). At large strains, a tighter entanglement network forms, with chain tension peaking in the middle due to interchain interactions. Hairpin pairing creates network junctions, and we hypothesize that twist-like couplings lock up entanglements when WiR > 9, causing chains to behave like cyclic chains and generating significant tension.<\/p>\n\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

Elucidating multiple reaction pathways for the degradation of antibiotics in water by a self-active single-atom zinc catalyst on biochar\u2020 | Royal Society of Chemistry <\/em><\/a> (2023)<\/strong><\/p>\n\n\n\n

Single-atom catalysts (SACs) have garnered attention for water contaminant degradation, though most studies focus on activating peroxymonosulfate or peroxydisulfate. Here, we demonstrate that a Zn single-atom catalyst on biochar (SAZn@BC) removes ~98.0% of trimethoprim (TMP) within 30 minutes without additional reagents. Synthesized via pyrolysis using oak wood powder, SAZn@BC features a Zn\u2013N4 coordination structure and redox-active oxygen groups, enabling multiple degradation pathways, including reactive oxygen species-mediated degradation and direct oxidation. Density functional theory (DFT) calculations confirmed the spontaneous nature of these reactions, highlighting SAZn@BC’s potential as a sustainable water treatment catalyst.<\/p>\n\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

Synergistic Effect of Physical and Chemical Cross-Linkers Enhances Shape Fidelity and Mechanical Properties of 3D Printable Low-Modulus Polyesters | ACS<\/a> (2023)<\/strong><\/p>\n\n\n\n

Three-dimensional (3D) printing is crucial for tissue engineering, but printability and shape fidelity of soft materials remain challenging. We present low-modulus polyester inks for extrusion-based 3D printing that allow low-temperature printing without solvents or additives. By incorporating physical and photochemical cross-linkers, we improve shape fidelity and printability. Molecular dynamics simulations confirm hydrogen bonding and hydrophobic interactions among pendant groups, enhancing zero-shear viscosity and overall performance.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

Constraints on Knot Insertion, Not Internal Jamming, Control Polycatenane Translocation Dynamics through Crystalline Pores | ACS<\/a> (2023)<\/strong><\/p>\n\n\n\n

Polymer translocation through pores is fundamental in biology and nanotechnology, but understanding its dynamics remains challenging. Using high-throughput molecular simulations, we show that knot insertion rates significantly influence translocation dynamics in small pores, revealing nonpower law behavior. This study enhances predictive models of polycatenane translocation and underscores the importance of precise translocation definitions.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

Influence of Core Type and Shell Thickness on Avian-Inspired Structural Colors Produced from Melanin Nanoparticle Assemblies | ACS<\/a> (2023)<\/strong><\/p>\n\n\n\n

Iridescent bird feathers, like those of violet-backed starlings, display structural colors due to the refractive index contrast between melanin and air. This study explores how varying the shell thickness of polydopamine (PDA) nanoparticles (0\u2013100 nm) influences structural colors. Using experiments and finite-difference time-domain (FDTD) simulations, we find that hollow particles with thin shells exhibit higher color saturation than solid or core\u2013shell particles of the same size. These insights have potential applications in paints, coatings, and cosmetics.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n

\"\"<\/figure><\/p>\n\n\n\n

Multiphasic Coacervates Assembled by Hydrogen Bonding and Hydrophobic Interactions | ACS<\/a> (2023)<\/strong><\/p>\n\n\n\n

Coacervation is key for compartmentalizing biomolecules in cells, and synthetic coacervates mimic this function. This study introduces polyesteramide coacervates stabilized by hydrogen bonds and hydrophobic interactions, forming low-viscosity structures with as few as five units. By adjusting temperature and interaction site ratios, their viscosity and interfacial tension are tunable. Multiphasic coacervates with core\u2013shell structures offer insights into cellular partitioning and signaling.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n\n

\"\"<\/figure> <\/p>\n\n\n\n

Structure and Thermodynamics of Linear, Ring, and Catenane Polymers in Solutions and at Liquid\u2013Liquid Interfaces | Langmuir (acs.org)<\/a> (2023)<\/strong><\/p>\n\n\n\n

This study uses molecular dynamics simulations to explore the solvation of poly(ethylene oxide) (PEO) chains with linear, ring, and [2]catenane topologies in water, toluene, and at their interface. The linear PEO chain showed the largest size increase at the interface, suggesting that all topologies extend to screen solvent interactions. The research was conducted by Saeed Akbari Shandiz, Gary M. Leuty, Hao Guo, Abdol Hadi Mokarizadeh<\/strong>, and Joao M. Maia.<\/strong><\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n
\n
\"\"<\/figure><\/div>\n\n\n

Non-reactive facet specific adsorption as a route to remediation of chlorinated organic contaminants<\/span>| Frontiers <\/a>(2023)<\/strong><\/p>\n\n\n\n

This study uses molecular dynamics simulations to explore interactions between palladium (Pd) substrates and three chlorinated contaminants for optimizing water pollutant remediation. Results highlight anomalous adsorption behavior on the {110} surface, offering insights for designing efficient, facet-controlled Pd nanoparticles. The research was conducted by Hao Guo, Emily A. Gerstein, Kshitij C. Jha, Iskinder Arsano, M. Ali Haider<\/strong>, and Tuhin S. Khan<\/strong>.<\/p>\n\n\n

\n
\"\"<\/figure><\/div>\n\n\n

Molecular Dynamics Simulation of Entangled Melts at High Rates: Identifying Entanglement Lockup Mechanism Leading to True Strain Hardening | WILEY<\/em><\/a> (2022)<\/strong><\/p>\n\n\n\n

Molecular dynamics simulations using the bead-spring model are conducted to explore entanglement lockup during high Rouse-Weissenberg number (WiR >> 1) uniaxial melt stretching of entangled polymer melts. At large strains, a tighter entanglement network emerges, with chain tension peaking at the center due to interchain interactions, resembling a tug-of-war. Network junctions form through hairpin pairing, and interchain entanglement is hypothesized to lock up via twist-like couplings when WiR > 9. In this regime, many chains behave like cyclic chains, generating significant tension within the network,<\/p>\n\n\n

\n
\"\"<\/figure><\/div>\n\n\n

Recent advancements in understanding the self-assembly of macroions in solution via<\/em> molecular modeling | Royal Society of Chemistry <\/em><\/a> (2022) <\/strong><\/p>\n\n\n\n

Macroionic solutions exhibit unique behaviors, bridging the gap between small ions and colloids, and relating to polyelectrolytes like proteins and DNA. Despite extensive empirical data on macroion self-assembly, theoretical models and simulations are lacking. We developed a versatile coarse-grained model to address key questions about macroionic solution behavior, including the source of attractive forces between like-charged macroions and their self-assembly into 2D monolayers. This model provides a cohesive framework for understanding macroionic solutions and offers guidance for future research.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n
\n
\"\"<\/figure><\/div>\n\n\n

Adsorptive Structure and Mobility on Carbon Nanotube Exteriors Using Benzoic Acid as a Molecular Probe of Amphiphilic Water Contaminants | ACS<\/em><\/a><\/strong> (2022)<\/strong><\/p>\n\n\n\n

Benzoic acid, a common water contaminant, shares structural and amphiphilic properties with many other pollutants. This molecular dynamics study examines the competitive adsorption of benzoic acid and water on carbon nanotubes with varying oxygen content. Aromatic\u2013aromatic interactions drive adsorption, with carboxyl\u2013carboxyl associations providing secondary stability. However, these associations do not influence energy hierarchy as surface oxygen content increases. Water and benzoic acid formed multiple mobility groups, with a correlation between residence time and translation time for escaping the tube vicinity. Rapid water exchange between adsorption shells and the surrounding area occurs within ~10 ps.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n
\n
\"\"<\/figure><\/div>\n\n\n

Toward the Rational Design of Organic Solar Photovoltaics: Application of Molecular Structure Methods to Donor Polymers | ACS<\/em> <\/a> (2021)<\/strong><\/p>\n\n\n\n

Conjugated polymers hold potential for polymer solar cell materials due to their tunable electronic properties. This study designs new thiophene-based polymers by replacing the hydrogen on P3MT backbones with electron-donating and electron-withdrawing groups. Using density functional theory (DFT) with B3LYP and 6-31G(d,p), we calculate the HOMO, LUMO, and energy gaps, finding that electron-donating groups, particularly \u2212NH2, significantly lower the HOMO\u2013LUMO gap. Electron-withdrawing groups, such as \u2212NO2, lower the HOMO level. Our findings suggest that systematic substitution offers a promising approach for designing donor materials in solar applications.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n
\n
\"\"<\/figure><\/div>\n\n\n

Operando<\/em> leaching of pre-incorporated Al and mechanism in transition-metal hybrids on carbon substrates for enhanced charge storage | MATTER<\/em><\/a> (2021) <\/strong><\/p>\n\n\n\n

Transition-metal-based 2D materials often suffer from limited active site exposure, reducing reactivity. To address this, we propose a “nano-tailoring” strategy to introduce abundant defects and active sites into low-crystallinity nanosheets via electrochemical leaching of Al species. Using MnAl layered double hydroxides (LDHs) as an example, we produce potassium-birnessite MnO2 (AK-MnO2) with oxygen vacancies and edge sites, enhancing electron-transfer and ion-adsorption capabilities. AK-MnO2 achieves a high capacitance of 239 F g\u207b\u00b9 at 100 A g\u207b\u00b9. Soft X-ray absorption spectroscopy reveals that M2+ reducibility in M2+Al-LDH is key to reconstruction rate, offering insights for optimizing 2D materials in energy storage.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n
\n
\"\"<\/figure><\/div>\n\n\n

Single Chain Hydration and Dynamics of Mussel-Inspired Soybean-Based Adhesive | Springer Link<\/em><\/a> (2021) <\/h4>\n\n\n\n

Mussels adhere strongly to substrates underwater using foot proteins rich in DOPA, inspiring the development of catechol-containing polymers for underwater adhesion. While adhesion is attributed to catechol, the role of hydration and intramolecular interactions remains unclear. In this study, we examine the dilute solution behavior of polyester adhesive polymers containing hydrophobic linoleamide (H) and catechol (D) groups. Polymers with higher D content show increased hydration through catechol hydroxyl groups, while hydrophobic collapse varies with H content. These findings highlight the importance of enthalpic interactions and chain entropy in determining the polymers’ un-adsorbed state.<\/p>\n\n\n

\n
\"\"<\/figure><\/div>\n\n\n

Cooperative Multivalent Weak and Strong Interfacial Interactions Enhance the Adhesion of Mussel-Inspired Adhesives | ACS<\/em> <\/a>(2021)<\/strong><\/p>\n\n\n\n

Inspired by mussel adhesion, incorporating 3,4-dihydroxyphenylalanine (DOPA) into polymers has become a popular strategy to enhance adhesion. However, the exact mechanism remains unclear. We designed mussel-inspired elastomers with four functionalities to explore the roles of aromatic and hydroxyl groups in adhesion performance. Using adhesion measurements, spectroscopy, and molecular dynamics simulations, we found that DOPA’s phenyl and \u2212OH groups form multivalent acid\u2013base interactions with surface hydroxyl groups on sapphire. DOPA-based polymers showed stronger adhesion than analogs functionalized with phenylalanine, serine, or tyrosine, demonstrating the importance of both strong and weak acid\u2013base interactions.<\/p>\n\n\n

\n
\"\"<\/a><\/figure><\/div>\n\n
\n
\"\"<\/figure><\/div>\n\n\n

Understanding the origin of structure sensitivity in hydrodechlorination of trichloroethylene on a palladium catalyst\u2020 | Royal Society of Chemistry <\/em><\/a><\/strong> (2021)<\/p>\n\n\n\n

Periodic density functional theory (DFT) calculations are used to investigate the structure sensitivity of hydrodechlorination (HDC) of trichloroethylene (TCE) on various palladium facets. TCE adsorbs via a di-\u03c3 mode, with the strongest binding observed on the Pd (110) surface. Dechlorination occurs more easily than hydrogenation, but chlorine adsorption can poison the surface, particularly on Pd (110). Chlorine removal as HCl is easier on terrace sites (Pd (111) and Pd (100)) than on step and corrugated sites (Pd (211) and Pd (110)), due to lower activation energies. This understanding of chlorine removal energetics offers insights for designing better HDC catalysts.<\/p>\n\n\n

\n
\"\"<\/figure><\/div>\n\n\n
\n

High Adsorption of Benzoic Acid on Single Walled Carbon Nanotube Bundles (2020)<\/a><\/strong><\/p>\n\n\n\n


In the second of a four-parter a large collaborative group reports on the high adsorption capacity of single-walled carbon nanotubes. The measured sorption capacity from isotherm studies revealed contaminant retention capacity as high as 375\u2009mg\/g. This is higher that would be expected for activated carbon cloth, modified bentonite, and commercially available graphitized multi-walled carbon nanotubes. Simulations were designed to imitate the observed stable bundle formation in single-walled carbon nanotube arrangements, and to then contrast the adsorption behavior with that on the surfaces of multi-walled carbon nanotubes. Groove adsorption was found to be the likely cause of the experimentally observed high sorption.  The research was conducted by Li, De Silva, Arsano<\/strong>, and 9 other authors, and published in Nature Scientific Reports.<\/em><\/p>\n<\/div>

\"\"<\/figure><\/div>\n\n\n
\n
\"\"<\/figure><\/div>\n\n\n
\"\"<\/figure>
\n


Continuous Curvature Change into Controllable and Responsive Onion-like Vesicles by Rigid Sphere\u2013Rod Amphiphiles (2020)<\/a><\/strong><\/p>\n\n\n\n

Departing from the common approach of producing curvatures in onion-like vesicles by chain bending of flexible molecules, a new work by Luo, Liu and collaborators <\/strong>employs hybrid macromolecules of hydrophilic rigid spheres and hydrophobic rod-like oligofluorenes to achieve solution-condition induced size (curvature) controllability of the vesicles. The work importantly extends to associated aspects such as thermo-reversibility, effect of charge, and nature of hybrid architecture.  <\/p>\n<\/div><\/div>\n\n\n

\n
\"\"<\/figure><\/div>\n\n\n
\n

Structure and Dynamics of Nanoconfined Water between Surfactant Monolayers (2019)<\/a><\/strong><\/p>\n\n\n\n

All-atom molecular dynamics (MD) simulations out of a King\u2019s College London \u2013 University of Akron collaborative work by Ziolek, Fraternali and others<\/strong> reveal interesting physical behaviors of water confined between surfactant-containing monolayers. The density, mobility, and ordering of confined water is sensitive to the amount of surfactant in the monolayers. Strikingly, the authors, observe the emergence of noncentrosymmetry when water is confined between monolayers of different surfactant loading.  <\/p>\n<\/div>

\"\"<\/figure><\/div>\n\n\n
\n
\"\"<\/figure><\/div>\n\n\n
\"\"<\/figure>
\n

Interaction Geometry Causes Spectral Line-Shape Broadening at the Solid\/Liquid Interface (2019)<\/a><\/strong><\/p>\n\n\n\n

A study on interfacial acid-base interactions has recently been published by Kumar, Kaur and co-workers<\/strong>. Combining surface-sensitive sum frequency generation spectroscopy (SFG) and molecular dynamics (MD) simulations the     authors characterize the interaction of liquid molecules with hydroxylated solid surfaces. With sapphire as substrate the authors observe interaction energies of polar molecules varying from weak to strong, and attribute this to geometric constraints on planar surfaces as opposed to effects from adsorption orientation or surface roughness.<\/p>\n<\/div><\/div>\n\n\n

\n
\"\"<\/figure><\/div>\n\n\n
\n

Atomistic Insights into Hydrogen-Bonding-Driven Competitive Adsorption of Acetone\u2013Chloroform Binary Mixtures (2019)<\/a><\/strong><\/p>\n\n\n\n

Kumar, Singla, and coworkers<\/strong> employed computational methods to provide one of the more atomically detailed presentations in the literature so far in the attempt to understand the behavior of a binary mixture close of a substrate of materials science interest. The substrate studied is sapphire, and the mixture is one comprised of acetone and chloroform. The paper details how the components of the mixture influence each other\u2019s interaction with sapphire. This is a collaborative work between the Dhinojwala and Tsige groups in the Department of Polymer Science.  Readers are encouraged to go to the original article <\/a>for a fuller discussion of the findings as well as for helpful graphics.  <\/p>\n<\/div>

\"\"<\/figure><\/div>\n\n\n
\n
\"\"<\/figure><\/div>\n\n\n
\"\"<\/figure>
\n

Proximity to Graphene Dramatically Alters Polymer Dynamics (2019)<\/a><\/strong><\/p>\n\n\n\n

The distinctive conformation of PS chains near silicone versus near graphene is accompanied by a major reduction of thermally stimulated fluctuations in the case of the latter. The authors, Yang, Presto, and others<\/strong>, determine that this effect is due to \u201ca layer of highly viscous polymer next to the substrate being thicker for graphene (75 nm or 7.5R<\/em>g<\/sub>) than for silicon (13 nm or 1.3R<\/em>g<\/sub>)\u201d. The article can be viewed\/downloaded here.<\/p>\n<\/div><\/div>\n\n\n

\n
\"\"<\/figure><\/div>\n\n\n
\n

Investigation of Hydrogen-Bonding Mediated Molecular Packing of Diketopyrrolopyrrole Based Donor-Acceptor Oligomers in the Solid State (2019)<\/a><\/strong><\/p>\n\n\n\n

Work by Kun Yang et al<\/strong>., published in the journal Polymer<\/a>, investigates hydrogen-bonding mediated molecular packing in solid state. The study was made via synthesis and characterization of two oligomers.<\/p>\n<\/div>

\"\"<\/figure><\/div>\n\n\n
\n
\"\"<\/figure><\/div>\n\n\n
\"\"<\/figure>
\n

Phase Manipulation of Topologically Engineered AB Type Multi-Block Copolymers (2019))<\/a><\/strong><\/p>\n\n\n\n

Sai Li, Wei Tao et al.<\/strong> investigated four typical multi-block copolymers (MBCPs) systems filled with nanoparticles (NPs). Design and fabrication of high performance BCPs can be greatly informed by the understanding of how ordered phases can be altered on demand. This work studied, among other things, the dependence of order-to-order transition (OOT) behavior on the strength of repulsive interactions, temperature, and periodic dynamic shearing, as well as quantified the increase in branch density leading to the occurrence of phase transition.<\/p>\n<\/div><\/div>\n\n\n

\n
\"\"<\/figure><\/div>\n\n\n
\n

Adsorption of Aromatic Carboxylic Acids on Carbon Nanotubes: Impact of Surface Functionalization, Molecular Size and Structure (2019)<\/a><\/strong><\/p>\n\n\n\n


Carbon nanotubes are in vogue for a multitude of nanotechnological applications, and for good reasons. The first of a series of papers from a collaborative work among the Tisge group, the Ma group at Texas A&M, and the Talapatra group at Southern Illinois, Carbondale, was published by Li, Arsano, and coworkers<\/strong>. The paper reports how different molecular forces between contaminants and the surfaces of carbon nanotubes help or hurt targeted adsorption of contaminants in water. The diversity of contaminant molecules investigated is quite a departure from similar previous works. Please find the full article by going to the publisher\u2019s website<\/a>, or by placing a direct request to the authors.<\/p>\n<\/div>

\"\"<\/figure><\/div>\n\n\n
\n
\"\"<\/figure><\/div>\n\n\n
\"\"<\/figure>
\n

Unique Symmetry-Breaking Phenomenon during the Self-assembly of Macroions Elucidated by Simulation (2018)<\/a><\/strong><\/p>\n\n\n\n

Why 3-D symmetrical macroions prefer to form 2-D monolayers in bulk solution can be explained by macroion surface charge distribution. This study, with implications for diverse materials and biological phenomena, was published in the journal Nature Scientific Reports<\/a>.<\/p>\n<\/div><\/div>\n\n\n

\n
\"\"<\/figure><\/div>\n\n\n
\n

Synthesis and Characterization of Well-Defined, Tadpole-Shaped Polystyrene with a Single Atom Junction Point (2018)<\/a><\/strong><\/p>\n\n\n\n

An ACS Macromolecules<\/a> paper reports loss of an ethylene unit in a tadpole-shaped polystyrene with a single atom junction point compared to its corresponding asymmetric, three-arm, star precursor. MD simulations find a smaller hydrodynamic volume for the tadpole-shaped PS as compared to the three-arm star precursor, in quantitative agreement with GPC results. <\/p>\n\n\n\n

 <\/p>\n<\/div>

\"\"<\/figure><\/div>\n\n\n
\n
\"\"<\/figure><\/div>\n\n\n
\"\"<\/figure>
\n

Solvent and Substrate Induced Synergistic Ordering in Block Copolymer Thin Films (2018)<\/a><\/strong><\/p>\n\n\n\n

A novel coarse-grained molecular dynamics approach proves useful in helping understand ordering and morphology in solvent swollen thin block copolymer films. Arvind Modi and collaborators <\/strong>point their finger at the sensitivity of solvent-block interactions in generating several kinds of morphologies. More about this work can be found here<\/a>. <\/p>\n\n\n\n

 <\/p>\n<\/div><\/div>\n\n\n

\n
\"\"<\/figure><\/div>\n\n\n
\n

Strain rate and temperature dependence of the mechanical properties of polymers: A universal time-temperature superposition principle (2018)<\/a><\/strong><\/p>\n\n\n\n

How can mechanical properties of polymeric networks such as stress relaxation and uniaxial tension be described using Time-Temperature and Frequency-Temperature Superposition Principles? How do effects such as temperature regime and network type influence the applicability of these principles? Wei Tao and co-authors<\/strong> address these questions in a paper<\/a> published in the Journal of Chemical Physics.<\/p>\n\n\n\n

 <\/p>\n<\/div>

\"\"<\/figure><\/div>\n\n\n
\n
\"\"<\/figure><\/div>\n\n\n
\"\"<\/figure>
\n

Characterizing the Hydrophobicity of Surfaces Using the Dynamics of Interfacial Water Molecules<\/strong>
(2018) <\/strong><\/p>\n\n\n\n

Water in contact with a model polymer surface of atactic polystyrene exhibits very interesting but dissimilar properties depending on whether it forms hydrogen bonding with the polymer surface . In the absence of hydrogen bonding fast water dynamics were registered. The presence of hydrogen bonding, on the other hand, dictates a measurable dependence of dynamics on surface polarity. Selemon Bekele and Mesfin Tsige <\/strong>published their findings <\/a>in the Journal of Physical Chemistry.<\/p>\n\n\n\n

 <\/p>\n<\/div><\/div>\n\n\n\n

\"\"<\/figure>\n\n\n

Other Recent Publications<\/strong><\/h3>\n

Duki, Solomon F., and Mesfin Tsige. “Volume analysis of supercooled water under high pressure.”\u00a0MRS Advances<\/i>(2018): 1-12.<\/p>\n

Negash, Solomon, Yergou B. Tatek, and Mesfin Tsige. “Effect of tacticity on the structure and glass transition temperature of polystyrene adsorbed onto solid surfaces.”\u00a0The Journal of chemical physics<\/i>\u00a0148, no. 13 (2018): 134705.<\/p>\n

Gaitho, Francis M., Mesfin Tsige, Genene T. Mola, and Giuseppe Pellicane. “Surface Segregation of Cyclic Chains in Binary Melts of Thin Polymer Films: The Influence of Constituent Concentration.”\u00a0Polymers<\/i>\u00a010, no. 3 (2018): 324.<\/p>\n

Jiang, Naisheng, Mani Sen, Maya K. Endoh, Tadanori Koga, Elin Langhammer, Patrik Bjo\u0308o\u0308rn, and Mesfin Tsige. “Thermal properties and segmental dynamics of polymer melt chains adsorbed on solid surfaces.”\u00a0Langmuir<\/i>\u00a034, no. 14 (2018): 4199-4209.<\/p>\n

Liu, Zhuonan, Xiaoxiao Li, Yexin Zheng, Shi-Qing Wang, and Mesfin Tsige. “Chain Network: Key to the Ductile Behavior of Polymer Glasses.”\u00a0Macromolecules<\/i>\u00a051, no. 5 (2018): 1666-1673.<\/p>\n

Liu, Zhuonan, Xiaoxiao Li, Yexin Zheng, Shi-Qing Wang, and Mesfin Tsige. “Chain Network: Key to the Ductile Behavior of Polymer Glasses.”\u00a0Macromolecules<\/i>\u00a051, no. 5 (2018): 1666-1673.<\/p>\n

Jha, Kshitij C., Alexander Weber, Yeneneh Y. Yimer, and Mesfin Tsige. “Soft Templating of Water Aggregates Disrupts \u03c0\u2013\u03c0 Stacking in Crystalline Poly (3-hexylthiophene).”\u00a0The Journal of Physical Chemistry C<\/i>\u00a0122, no. 1 (2017): 422-428.<\/p>\n

Jha, Kshitij C., Selemon Bekele, Ali Dhinojwala, and Mesfin Tsige. “Hydrogen bond directed surface dynamics at tactic poly (methyl methacrylate)\/water interface.”\u00a0Soft matter<\/i>\u00a013, no. 45 (2017): 8556-8564.<\/p>\n

Zheng, Zijian, Guanyi Hou, Xiuyang Xia, Jun Liu, Mesfin Tsige, Youping Wu, and Liqun Zhang. “Molecular Dynamics Simulation Study of Polymer Nanocomposites with Controllable Dispersion of Spherical Nanoparticles.”\u00a0The Journal of Physical Chemistry B<\/i>\u00a0121, no. 43 (2017): 10146-10156.<\/p>\n

Miao, Jiayuan, Darrell H. Reneker, Mesfin Tsige, and Philip L. Taylor. “Molecular dynamics simulations and morphology analysis of TEM imaged PVDF nanofibers.”\u00a0Polymer<\/i>\u00a0125 (2017): 190-199.<\/p>\n

Miao, Jiayuan, Mesfin Tsige, and Philip L. Taylor. “Generalized model for the diffusion of solvents in glassy polymers: From Fickian to Super Case II.”\u00a0The Journal of chemical physics<\/i>147, no. 4 (2017): 044904.<\/p>\n

Zhang, Haichang, Kun Yang, Yu\u2010Ming Chen, Ram Bhatta, Mesfin Tsige, Stephen ZD Cheng, and Yu Zhu. “Polymers Based on Benzodipyrrolidone and Naphthodipyrrolidone with Latent Hydrogen\u2010Bonding on the Main Chain.”\u00a0Macromolecular Chemistry and Physics<\/i>\u00a0218, no. 13 (2017): 1600617.<\/p>\n

Li, Dong, Zhuonan Liu, Jie Song, Hui Li, Baofang Zhang, Panchao Yin, Zhaoxiong Norm Zheng et al. “Cation Translocation around Single Polyoxometalate\u2013Organic Hybrid Cluster Regulated by Electrostatic and Cation\u2013\u03c0 Interactions.”\u00a0Angewandte Chemie<\/i>\u00a0129, no. 12 (2017): 3342-3346.<\/p>\n

Megnidio-Tchoukouegno, M., F. M. Gaitho, G. T. Mola, M. Tsige, and G. Pellicane. “Unravelling the surface composition of symmetric linear-cyclic polymer blends.”\u00a0Fluid Phase Equilibria<\/i>\u00a0441 (2017): 33-42.<\/p>\n

Li, Dong, Zhuonan Liu, Jie Song, Hui Li, Baofang Zhang, Panchao Yin, Zhaoxiong Norm Zheng et al. “Cation Translocation around Single Polyoxometalate\u2013Organic Hybrid Cluster Regulated by Electrostatic and Cation\u2013\u03c0 Interactions.”\u00a0Angewandte Chemie<\/i>\u00a0129, no. 12 (2017): 3342-3346.<\/p>\n

Jha, Kshitij C., Vikram Singh, and Mesfin Tsige. “Interfacial Engineering for Oil and Gas Applications: Role of Modeling and Simulation.” In\u00a0New Frontiers in Oil and Gas Exploration<\/i>, pp. 257-283. Springer, Cham, 2016.<\/p>\n

Tchoukouegno, Mireille M., Giuseppe Pellicane, Mesfin Tsige, and Genene Tessema Mola. “Nano-scale morphology dependent performance of thin film organic solar cells.”\u00a0Journal of Materials Science: Materials in Electronics<\/i>\u00a028, no. 1 (2017): 214-221.<\/p>\n

Jha, Kshitij C., Zhuonan Liu, Hema Vijwani, Mallikarjuna Nadagouda, Sharmila M. Mukhopadhyay, and Mesfin Tsige. “Carbon Nanotube Based Groundwater Remediation: The Case of Trichloroethylene.”\u00a0Molecules<\/i>\u00a021, no. 7 (2016): 953.<\/p>\n

Bekele, Selemon, and Mesfin Tsige. “Effect of polymer\/solid and polymer\/vapor instantaneous interfaces on the interfacial structure and dynamics of polymer melt systems.”\u00a0Langmuir<\/i>32, no. 28 (2016): 7151-7158.<\/p>\n

Liu, Zhuonan, Tianbo Liu, and Mesfin Tsige. “Elucidating the origin of the attractive force among hydrophilic macroions.”\u00a0Scientific reports<\/i>\u00a06 (2016): 26595.<\/p>\n

Pellicane, Giuseppe, Mireille Megnidio-Tchoukouegno, Genene T. Mola, and Mesfin Tsige. “Surface enrichment driven by polymer topology.”\u00a0Physical Review E<\/i>\u00a093, no. 5 (2016): 050501.<\/p>\n

Leuty, Gary M., Mesfin Tsige, Gary S. Grest, and Michael Rubinstein. “Tension amplification in tethered layers of bottle-brush polymers.”\u00a0Macromolecules<\/i>\u00a049, no. 5 (2016): 1950-1960.<\/p>\n

Jha, Kshitij C., Emmanuel Anim-Danso, Selemon Bekele, George Eason, and Mesfin Tsige. “On modulating interfacial structure towards improved anti-icing performance.”\u00a0Coatings<\/i>6, no. 1 (2016): 3.<\/p>\n

Jha, Kshitij C., Ali Dhinojwala, and Mesfin Tsige. “Local structure contributions to surface tension of a stereoregular polymer.”\u00a0ACS Macro Letters<\/i>\u00a04, no. 11 (2015): 1234-1238.<\/p>\n

Pellicane, Giuseppe, Mesfin Tsige, and Berhanu Aragie. “Thermodynamics of a stochastic three level elevator model.”\u00a0The European Physical Journal B<\/i>\u00a088, no. 11 (2015): 307.<\/p>\n

Bhatta, Ram S., and Mesfin Tsige. “Understanding structural and electronic properties of dithienyl benzothiadiazole and its complex with C70.”\u00a0Polymer<\/i>\u00a075 (2015): 73-77.<\/p>\n

Yimer, Yeneneh Y., Brandon Yang, Ram S. Bhatta, and Mesfin Tsige. “Interfacial and wetting properties of poly (3-hexylthiophene)\u2013water systems.”\u00a0Chemical Physics Letters<\/i>635 (2015): 139-145.<\/p>\n

Bhatta, Ram S., Giuseppe Pellicane, and Mesfin Tsige. “Tuning range-separated DFT functionals for accurate orbital energy modeling of conjugated molecules.”\u00a0Computational and Theoretical Chemistry<\/i>\u00a01070 (2015): 14-20.<\/p>\n

Liu, Chang, Chao Yi, Kai Wang, Yali Yang, Ram S. Bhatta, Mesfin Tsige, Shuyong Xiao, and Xiong Gong. “Single-junction polymer solar cells with over 10% efficiency by a novel two-dimensional donor\u2013acceptor conjugated copolymer.”\u00a0ACS applied materials & interfaces<\/i>\u00a07, no. 8 (2015): 4928-4935.<\/p>\n

Bhatta, Ram S., and Mesfin Tsige. “Structural dependence of electronic properties in AADAA-type organic solar cell material.”\u00a0International Journal of Photoenergy<\/i>\u00a02015 (2015).<\/p>\n

Yimer, Yeneneh Y., Brandon Yang, Ram S. Bhatta, and Mesfin Tsige. “Interfacial and wetting properties of poly (3-hexylthiophene)\u2013water systems.”\u00a0Chemical Physics Letters<\/i>635 (2015): 139-145.<\/p>\n

more publications<\/strong><\/a><\/p>","protected":false},"excerpt":{"rendered":"

PFAS removal via adsorption: A synergistic review on advances of experimental and computational approaches | Elsevier (2025) The removal of persistent “forever chemicals” (PFAS) from water is a critical environmental challenge, with adsorption being a key remediation technology. This review examines PFAS adsorption by synergistically analyzing both experimental and computational studies, uniquely considering PFAS behavior in aquatic environments prior to the adsorption event. The analysis highlights how computational methods like DFT and MD simulations provide essential molecular-level insights into adsorption mechanisms that are often inaccessible through experiments alone. The work emphasizes that an integrated experimental-computational approach is crucial for a complete understanding of PFAS adsorptionRead More →<\/a><\/p>\n","protected":false},"author":2262,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"class_list":["entry","author-mtsige-2-2-2-2-2-2-2-2-2-2-2-2-2-2-2-2-2-2-2-2-2-2","post-78","page","type-page","status-publish"],"jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/blogs.uakron.edu\/mtsige\/wp-json\/wp\/v2\/pages\/78","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.uakron.edu\/mtsige\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/blogs.uakron.edu\/mtsige\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.uakron.edu\/mtsige\/wp-json\/wp\/v2\/users\/2262"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.uakron.edu\/mtsige\/wp-json\/wp\/v2\/comments?post=78"}],"version-history":[{"count":110,"href":"https:\/\/blogs.uakron.edu\/mtsige\/wp-json\/wp\/v2\/pages\/78\/revisions"}],"predecessor-version":[{"id":2659,"href":"https:\/\/blogs.uakron.edu\/mtsige\/wp-json\/wp\/v2\/pages\/78\/revisions\/2659"}],"wp:attachment":[{"href":"https:\/\/blogs.uakron.edu\/mtsige\/wp-json\/wp\/v2\/media?parent=78"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}