molecular dynamics – Page 2 – TechConnect Briefs

AFM-Based Fabrication of a Nanofluidic Device for Medical Applications

Promyoo R., El-Mounayri H., Karingula V.K., Varahramyan K., Indiana University Purdue University Indianapolis, US

Recent developments in science and engineering have advanced the atomic manufacturing of nanoscale structures, allowing for improved high-performance technologies. Among them, AFM-based nanomachining is considered a potential manufacturing tool for operations including machining, patterning, and [...]

Molecular Dynamics Simulation of Adsorption from Microemulsions and Surfactant Micellar Solutions at Solid-Liquid, Liquid-Liquid and Gas-Liquid interfaces

Akkutlu Y., Bui K., Silas J.A., Zelenev A., Saboowala H., Texas A&M University, US

In enhanced oil and gas recovery, the production of hydrocarbons is influenced by the ability of injected surfactants to adsorb and to modify interfacial tension at different interfaces. It has been demonstrated that surfactant and [...]

Molecular Dynamics Simulation of Adsorption from Microemulsions and Surfactant Micellar Solutions at Solid-Liquid, Liquid-Liquid and Gas-Liquid interfaces

Akkutlu Y., Bui K., Silas J.A., Zelenev A., Saboowala H., Texas A&M University, US

In enhanced oil and gas recovery, the production of hydrocarbons is influenced by the ability of injected surfactants to adsorb and to modify interfacial tension at different interfaces. It has been demonstrated that surfactant and [...]

A Molecular Modeling Approach towards Engineering of Polymer Nanogels for Controlled Drug Delivery

Dutta R.C., Rai B., Tata Research Development and Design Centre, IN

Traditionally, a drug is administered initially at a higher dosage so as to repeat the next dose after several hours or days. This, besides being un-economical, results in side effects. Recently, there has been an [...]

Competitive Binding of Natural Amphiphiles to Graphene derivatives

Radic S., Geitner N., Podila R., Ke P.C., Ding F., Clemson University, US

Understanding the interaction between graphene derivatives and natural amphiphiles in biological and environmental milieu is important for the biosustainability and biocompatibility of graphene nanotechonology. Using rapid discrete molecular dynamics simulations, we systematically studied the binding [...]

Computational Hierarchy Modeling of Self-assembled Polyurea Aerogels

Chen G.D., Missouri University of Science and Technology, US

An economical environmentally friendlier synthesis of nanoporous polyurea aerogels from triisocuyanates and water has recently been described. Owing to their multi-functionality and superior mechanical properties, those materials are finding their way into various engineering applications. [...]

Effective Viscosity of the nanofluids: Experimental studying and molecular dynamics simulation

Rudyak V.Ya., Dimov S.V., Krasnolutsky S.L., Ivanov D.A., Novosibirsk State University of Architecture & Civil Engineering, RU

The studying the effective viscosity coefficient of the nanofluids is the object of present paper. Experimentally the viscosity of the nanofluids on basis of ethylene glycol and SiO2 nanoparticles was studied. It was shown that [...]

Molecular Dynamics Simulation of Sensor-Enabled Geosynthetics

Hatami K., Yazdani H., Hawa T., Grady B.P., University of Oklahoma, US

Molecular Dynamics (MD) simulations are used to examine selected mechanical and electrical properties of Sensor-Enabled Geosynthetics (SEG) samples. Dreiding force field is adopted for the simulations which are carried out in the LAMMPS© environment. The [...]

Dynamic Crack Propagation in a Bi-Metallic Nanolayer

Mohan R., North Carolina A&T State University, US

This paper focuses on the computational modeling of the dynamic crack propagation in a bi-metallic nanolayer. In particular, this paper focuses on the dynamic crack propagation in Nickel and Nickel-Aluminum bimetal nanolayer under tensile and [...]

Structural conformations of ATP/Mg:ATP and Mg2+ coordinating dynamics in motor proteins

Bojovschi A., Liu M.S., Sadus R.J., Swinburne University of Technology, AU

ATP-powered motor proteins are driven by ATP hydrolysis. The conformational dynamics of ATP is functionally crucial for the steady operation of motor proteins. In this paper, we present conformational diversity of the ATP/Mg:ATP and coordinating [...]