Now showing items 21-30 of 96
Surfactant-nanotube interactions in water and nanotube separation by diameter: atomistic simulations
A non-destructive sorting method to separate single-walled carbon nanotubes (SWNTs) by diameter was recently proposed. By this method, SWNTs are suspended in water by surfactant encapsulation and the separation is carried ...
Reversible Scaling: Optimized Free-energy Determination Using Atomistic Simulation Techniques
(Kluwer Academic Publishers, Dordrecht, Netherlands, 1999)
Single wall carbon nanotubes polymerization under compression: An atomistic molecular dynamics study
(Elsevier Science BvAmsterdamHolanda, 2006)
Understanding the structure and reactivity of NiCu nanoparticles: An atomistic model
(Royal Society of Chemistry, 2017-09)
The structure of bimetallic NiCu nanoparticles (NP) is investigated as a function of their composition and size by means of Lattice MonteCarlo (LMC) and molecular dynamics (MD) simulations. According to our results, copper ...
Improved prediction of bilayer and monolayer properties using a refined BMW-MARTINI force field
(Elsevier Science, 2016-08-31)
Coarse-grained (CG) models allow enlarging the size and time scales that are reachable by atomistic molecular dynamics simulations. A CG force field (FF) for lipids and amino acids that possesses a polarizable water model ...
Statistical distribution of thermal vacancies close to the melting point
A detailed description of the statistical distribution of thermal vacancies in anhomogeneous crystal near its melting point is presented, using the embedded atom model for copper as an example.As the tem- perature ...
Trypsinogen activation as observed in accelerated molecular dynamics simulations
Serine proteases are involved in many fundamental physiological processes, and control of their activity mainly results from the fact that they are synthetized in an inactive form that becomes active upon cleavage. Three ...
Atomistic simulations of the mechanical properties of 'super' carbon nanotubes
(Iop Publishing LtdBristolInglaterra, 2007)
Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
(Royal Society of Chemistry, 2016-05-11)
The rational design of new materials as prototype systems for organic solar cells remains challenging. Perylene diimide has emerged as a promising material to replace fullerene derivatives because of its synthetic flexibility, ...