Melissa A. Pasquinelli
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View article: Effect of Polyelectrolytes on the Photoluminescence of Single-Walled Carbon Nanotubes─Experimental and Simulation Studies
Effect of Polyelectrolytes on the Photoluminescence of Single-Walled Carbon Nanotubes─Experimental and Simulation Studies Open
Hybrid nanoscale materials exhibit unique properties that are suitable for advanced technologies. To achieve a tunable material-property relationship, it is crucial to understand how these molecules assemble to form hybrid structures and t…
View article: Molecular Modeling Study of the Genotoxicity of the Sudan I and Sudan II Azo Dyes and Their Metabolites
Molecular Modeling Study of the Genotoxicity of the Sudan I and Sudan II Azo Dyes and Their Metabolites Open
Azo dyes are defined by the presence of a characteristic N=N group. Sudan I and Sudan II are synthetic azo dyes that have been used as coloring agents. Although animal toxicity studies suggest that Sudan dyes are mutagenic, their molecular…
View article: Hydrolytic Degradation of Polylactic Acid Fibers as a Function of pH and Exposure Time
Hydrolytic Degradation of Polylactic Acid Fibers as a Function of pH and Exposure Time Open
Polylactic acid (PLA) is a widely used bioresorbable polymer in medical devices owing to its biocompatibility, bioresorbability, and biodegradability. It is also considered a sustainable solution for a wide variety of other applications, i…
View article: Process–Property Relationships for Melt-Spun Poly(lactic acid) Yarn
Process–Property Relationships for Melt-Spun Poly(lactic acid) Yarn Open
Poly(lactic acid) (PLA) is an attractive biomaterial due to its biocompatibility, biodegradability, and fiber-forming ability. However, the polymer is highly susceptible to both hydrolytic and thermal degradation during processing. Melt pr…
View article: Ammonia Sensing Performance of Polyaniline-Coated Polyamide 6 Nanofibers
Ammonia Sensing Performance of Polyaniline-Coated Polyamide 6 Nanofibers Open
To understand the properties of polyaniline (PANI), aim gas, and the interaction between them in PANI-based gas sensors and help us to design sensors with better properties, direct calculations with molecular dynamics (MD) simulations were…
View article: Correction: Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations
Correction: Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations Open
Correction for ‘Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations’ by Rishabh D. Guha et al., Soft Matter, 2021, 17, 2942–2956, DOI: 10.1039/D0SM02009E.
View article: Integrating Computing into Thermodynamics: Lessons Learned
Integrating Computing into Thermodynamics: Lessons Learned Open
Integrating Computing into Thermodynamics: Lessons Learned Melissa A. Pasquinelli and Jeffrey A. Joines Textile Engineering, North Carolina State University, Raleigh, NC 27695 Many engineering curricula around the country are re-evaluating…
View article: X‐ray photoelectron spectroscopy study on the photodegradation of copolyester model compounds
X‐ray photoelectron spectroscopy study on the photodegradation of copolyester model compounds Open
The photodegradation of irradiated PETG and PCCT model compounds namely Tm‐CHDM‐Tm and Tm‐TMCD‐Tm, where Tm refers to the methyl ester of terephthalic acid, CHDM refers to 1, 4‐cyclohexanedimethanol, and TMCD refers to tetramethyl‐1, 3‐cyc…
View article: Interfacial characteristics of a carbon nanotube-polyimide nanocomposite by molecular dynamics simulation
Interfacial characteristics of a carbon nanotube-polyimide nanocomposite by molecular dynamics simulation Open
With molecular dynamics simulations, nanocomposites were characterized that are comprised of a polyimide (PI) polymer and carbon nanotubes (CNTs) with the same outer diameter but with one, two, or three walls. The simulations indicate that…
View article: Physical Characterization of Inclusion Complexes of Triphenyl Phosphate and Cyclodextrins in Solution
Physical Characterization of Inclusion Complexes of Triphenyl Phosphate and Cyclodextrins in Solution Open
The goal of this work is to provide physical insights into the formation and stability of inclusion complexes (ICs) in aqueous solution between cyclodextrins (CDs) and a common flame retardant, triphenyl phosphate (TPP). Quantum chemistry …
View article: Improved Eco-Friendliness of a Common Flame Retardant through Inclusion Complexation with Cyclodextrins
Improved Eco-Friendliness of a Common Flame Retardant through Inclusion Complexation with Cyclodextrins Open
Triphenyl phosphate (TPP) is used as a plasticizer and a flame retardant worldwide. However, in recent years, TPP has been detected in indoor/outdoor air and biota at high concentrations, and exposure to TPP has been indicated as possibly …
View article: Influence of UV stabilizers on the weathering of PETG and PCTT films
Influence of UV stabilizers on the weathering of PETG and PCTT films Open
The influence of two UV photostabilizers on the photostability of Polyethylene‐co‐CHDM‐terephthalate (PETG) and Polycyclohexylenedimethylene‐Co‐TMCD‐terephthalate (PCTT) copolyester films was investigated. Untreated films and films contain…
View article: Role of Local Polymer Conformations on the Diverging Glass Transition Temperatures and Dynamic Fragilities of Isotactic-, Syndiotactic-, and Atactic-Poly(methyl methacrylate)s
Role of Local Polymer Conformations on the Diverging Glass Transition Temperatures and Dynamic Fragilities of Isotactic-, Syndiotactic-, and Atactic-Poly(methyl methacrylate)s Open
The profound stereosequence dependence of the glass transition temperature (T-g) of poly(methyl methacrylate)s (PMMAs) offers the possibility to evaluate any conformational contributions to their glass formation processes. Close to T-g for…
View article: Thermoplastic Elastomer Systems Containing Carbon Nanofibers as Soft Piezoresistive Sensors
Thermoplastic Elastomer Systems Containing Carbon Nanofibers as Soft Piezoresistive Sensors Open
Soft, wearable or printable strain sensors derived from conductive polymer nanocomposites (CPNs) are becoming increasingly ubiquitous in personal-care applications. Common elastomers employed in the fabrication of such piezoresistive CPNs …
View article: Microphase-Separated Morphologies and Molecular Network Topologies in Multiblock Copolymer Gels
Microphase-Separated Morphologies and Molecular Network Topologies in Multiblock Copolymer Gels Open
Strong physical gels derived from thermoplastic elastomeric ABA triblock copolymers solvated with a midblock-selective oil continue to find use in increasingly diverse applications requiring highly elastic and mechanically robust soft mate…
View article: Nanoscale considerations responsible for diverse macroscopic phase behavior in monosubstituted isobutyl-POSS/poly(ethylene oxide) blends
Nanoscale considerations responsible for diverse macroscopic phase behavior in monosubstituted isobutyl-POSS/poly(ethylene oxide) blends Open
Nanocomposites prepared by incorporating polyhedral oligomeric silsesquioxane (POSS) into polymer matrices afford versatile hybrid materials but are exquisitely sensitive to even POSS monofunctionalization.
View article: Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations
Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations Open
Partition coefficients (LogP) help to quantify hydrophobicity, which can be used to guide the design of polymer electrolytes with properties. Thus, this study combined synthetic experiments and modeling to produce polyester electrolytes th…
View article: Combined experimental and computational study of process-property relationships for bioabsorbable polymers
Combined experimental and computational study of process-property relationships for bioabsorbable polymers Open
Event Abstract Back to Event Combined experimental and computational study of process-property relationships for bioabsorbable polymers Chirag R. Gajjar1, Melissa A. Pasquinelli1 and Martin W. King1 1 North Carolina State University, Colle…
View article: Hierarchical multi-component nanofiber separators for lithium polysulfide capture in lithium–sulfur batteries: an experimental and molecular modeling study
Hierarchical multi-component nanofiber separators for lithium polysulfide capture in lithium–sulfur batteries: an experimental and molecular modeling study Open
A multi-functional nanofiber membrane significantly improves the overall performance of Li–S batteries.