Informatics, Modeling & Simulation – Page 18

Temperature-Controlled Molecular Dynamics Study on Velocity-Dependent Threshold Behavior of Nano-Friction

Hayashi K., Mori T., Taniguchi R., Nakamura K., Kanazawa Institute of Technology, JP

Laws of dynamic nano-friction (i.e., continuous wearless friction) were searched for under steady spatial distributions of the local quasi-temperature, by molecular dynamics (MD) simulations. The temperature control of the non-conservative model was carried out by [...]

Static and Dynamic Properties of the Electrical Double Layer Near Amorphous Silica: Relevance for Device Design

Shi B., Shin Y.K., Zhang H., Hassanali A., Shin Y.K., Knight C., Singer S.J., Ohio State University, US

Amorphous silica (“glass”) is commonly used to fabricate micro- and nano-fluidic devices. Using an atomistic model, we have studied the static and dynamic properties of the electrical double layer near the water/amorphous silica interface. 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 [...]

Nanotribology and Lubrication at Nanoscale: Molecular Dynamics Simulation Studies

Jabbarzadeh A., The University of Sydney, AU

Increasing technological advances to make devices and processes at the nanoscale, have made it necessary to effectively minimize the friction and adhesion of moving mechanical assemblies, such as those in micro- or nano-electromechanical (MEMS/NEMS) devices. [...]

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 [...]

Rapid oxidation and self-heating model of aluminum spherical nanoparticles

Zyskin M., Martirosyan K.S., University of Texas at Brownsville, US

Nanostructured highly-exothermic reactive mixtures, referred to as Nanoenergetic Materials (NM) or Metastable Intermolecular Composites (MIC), may release energy much faster than conventional energetic materials. The size reduction of reactant powders such as aluminum from micro- [...]

Controlling Oxidation Reaction on Platinum by Spin Manipulation

Sison Escaño M.C., Nguyen T.Q., Nakanishi H., Kasai H., Osaka University, JP

Oxidation of metal surface is of outstanding practical importance in microelectronics, energy conversion systems and environmental devices. As an oxidation catalyst, platinum (Pt) is widely used in chemical and automotive industries. Thus far, the dissociative [...]

Quantum Chemical Molecular Dynamics Study of Oxidation Process on Fe-Cr Alloy Surfaces in High Temperature Water

Suzuki K., Miura H., Tohoku University, JP

Environmentally assisted cracking (EAC) has become the critical issue that dominates the lifetime of various metallic materials such as stainless steels used under harsh operating conditions. In the EAC process, chemical reaction of the metal [...]

Modeling & Simulation at the Nanoscale

Research on Non-linear Vibration in Micro-machined Resonant Accelerometer

Shuming Z., Yunfeng L., Fan W., Jingxin D., Tsinghua University, CN

This paper analyses the non-linear vibration of the Silicon Oscillating Accelerometer (SOA) by system modeling and simulation, and the optimization designation to weaken the influence of the nonlinear vibration are proposed. With the decreasing of [...]