molecular mechanics – TechConnect Briefs

Brittle Ductile Transition in Carbon Nanotube Bundles

Cornwell C.F., Allen J.B., Marsh C., Carlson T., Stynoski P., Newcomb B., Masters B., Ebeling R., Welch C.R., U.S. Army Engineer Research and Development Center, US

Carbon nanotubes (CNTs) attract considerable interest because of their extremely high stiffness, strength, and electrical and thermal conductivity. While the strength and stiffness of CNTs can be extremely high, bundles composed of aligned CNTs are [...]

Self-Assembly of Tetraazamacrocyclic Compounds on Single-Walled Carbon Nanotubes: Experimental and Theoretical Studies

Basiuk E.V., Basiuk V.A., Basiuk E.V., Basiuk V.A., Rybak-Akimova E.V., Acosta-Najarro D., Puente-Lee I., Saniger J.M., Universidad Nacional Autonoma de Mexico, MX

All the existing methods of chemical modification of carbon nanotubes (CNTs) can be divided in two groups, depending on whether functionalizing moieties are introduced onto the nanotube tips or sidewalls. The latter approach offers wider [...]

The Two-Layer ONIOM Technique in the Studies of Chemical Reactions on Carbon Nanotube Tips

Basiuk E.V., Basiuk V.A., Basiuk E.V., Basiuk V.A., Universidad Nacional Autonoma de Mexico, MX

In continuation of our combined quantum mechanics/molecular mechanics (QM/MM) studies of selective amidation (reaction 1) and esterification (reaction 2) of monocarboxy-substituted tips of zigzag and armchair single-walled carbon nanotube (SWNTs), we studied theoretically the interaction [...]

Realistic Modeling of Complex Surface Processes

Rohl A.L., Wright K., Gale J.D., Curtin University, AU

Computer simulation is an essential tool in nanoscale science as it yields atomic models that allow interpretation of experiment data, while also having a predictive capability. Crucially, computer simulations must be able to describe all [...]

CONFLEX: Conformational Behaviors of Polypeptides as Predicted by a Conformational Space Search

Goto H., Takahashi T., Takata Y., Ohta K., Nagashima U., Toyohashi University of Technology, JP

The elucidation of the stable conformations and the folding process of proteins is one of the most fundamental and challenging goals in life science. While some of the most common secondary structures (e.g., a few [...]

Template Recognition of Organosiloxane Stereoregular Macrocycles. Computational and Experimental Modeling of Sol-Gel Systems Formation

Timofeeva T.V., Clark R.D., Shchegolikhina O.I., Allinger N.L., New Mexico Highlands University, US

Recently a series of cage-like organometalla-siloxanes (OMS) were synthesized, isolated, and chara terized by single crystal X-ray analysis. Synthesis of these compounds resemble processes which occur during sol gel structure formation. The main attractive feature [...]