molecular dynamics – TechConnect Briefs

Distinctive thermoresponsive behavior of smart polymers solvated in glycerol from Molecular Dynamics

Hopkins S.D., Blaisten-Barojas E., George Mason University, US

Thermoresponsive polymers have been utilized in a broad range of medical and industrial applications as smart materials, including controlled drug delivery, and water treatment and desalination. While the behavior of such polymers has been modeled [...]

Molecular Modeling of Silicon-Based Anode Material for High-Performance Lithium-Ion Batteries

Schweizer S., Low J.J., Subramanian L., Scienomics, US

Lithium(Li)-ion batteries are widely used in portable electronic devices. Their use as energy storage system in other important industrial fields - such as electric vehicles, wind turbines, or photo voltaic plants - is limited by [...]

Modeling and Simulation on Crossroad-Type Graphene-Resonator Accelerometer

Kwon O-K., Kang J-W, Korea National University of Transportation, KR

Accelerometers have multiple applications in industry and science, and can be used as sensors in a wide variety of devices. Highly sensitive accelerometers are components of inertial navigation systems for both aircraft and missiles, as [...]

Molecular Modeling of Carbon-Based Electrochemical Double Layer Capacitors

Schweizer S., Hill J.-R., Subramanian L., Scienomics, US

Powerful energy storage technologies are key to meet the ever increasing demand in energy in a sustainable manner. Electrochemical double layer capacitors (EDLCs), which are also known as supercapacitors, are energy storage elements which are [...]

Raney Nickel Catalyst – A Molecular Modeling Study

Schweizer S., Chaudret R., Spyriouni T., Low J.J., Subramanian L., Scienomics, US

Porous solid materials are central to various application areas. Due to their specific structural features, they are often used in catalysis, as storage material for hydrogen or small molecules, or as molecular sieves, but they [...]

Effect of CNT Morphology and Alignment on the Interfacial and the Elastic Properties of Nanocomposites

Alian A.R., Meguid S.A., University of Toronto, CA

Carbon nanotubes (CNTs) are typically curved, agglomerated and aggregated as a result of van der Waal interactions and electrostatic forces. It has been proven experimentally that CNT morphology and alignment affect the mechanical, electrical, and [...]

The fracture behavior of SiC/Cu interpenetrating phase nanocomposites: A molecular dynamics study

Shadlou S., University of Saskatchewan, CA

Owing to their high strength, good abrasion resistance, low density, high melting temperature, and other interesting characteristics, ceramics have been extensively used in a wide range of industries [1]. However, one of the major drawbacks [...]

Design and Simulation on Nanoelectromechanical bi-layer Graphene Nanoribbon Device with Graphene Nanoflake Shuttle

Kwon O-K., Kang J-W, Lee J-H., Semyung University, KR

Nanoelectromechanical (NEM) switches are similar to conventional semiconductor switches in that they can be used as relays, transistors, logic devices and sensors, and they are promising devices for use in mechanical computing, data storage, and [...]

Computational study of structural dependence of catalytic properties of Pt-Ru nanoalloy catalysts

Prasai B., Petkov V., Central Michigan University, US

Metal nanoparticles (NPs), composed of single-type metals and multiple-type metals, have attracted a great deal of interest in the research community since such NPs are key components in many useful applications such as catalytic, magnetic [...]

Synthesis of {111}-faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics

Liu S.-H., Saidi W.A., Zhou Y., Fichthorn K.A., The Pennsylvania State University, US

We use dispersion-corrected density-functional theory (DFT) and classical molecular-dynamics (MD) to resolve the role of polyvinylpyrrolidone (PVP), a widely used structure-directing agent, in the shape-selective synthesis of {111}-faceted Au nanostructures. First by DFT, we consider [...]