Isomorphs are curves in the phase diagram along which a number of static and dynamic quantities are invariant in reduced units (Gnan, N.; et al. J. Chem. Phys.2009, 131, 234504). A liquid has good isomorphs if and only if it is strongly correlating, i.e., if the equilibrium virial/potential energy fluctuations are more than 90% correlated in the NVT ensemble. Isomorphs were previously discussed...

We explore whether the continuum scaling behavior of the fracture energy of metals extends down to the atomistic level. We use an embedded atom method (EAM) model of Ni, thus bypassing the need to model strain-gradient plasticity at the continuum level. The calculations are performed with a number of different 3D periodic size cells using standard molecular dynamics (MD) techniques. A void nucl...

We report a molecular modeling study to investigate the polymer-carbon black (CB) composite-analyte interactions in resistive sensors. These sensors comprise the JPL electronic nose (ENose) sensing array developed for monitoring breathing air in human habitats. The polymer in the composite is modeled based on its stereoisomerism and sequence isomerism, while the CB is modeled as uncharged napht...

a r t i c l e i n f o a b s t r a c t Molecular dynamics (MD) methods compute the trajectory of a system of point particles in response to a potential function by numerically integrating Newton's equations of motion. Extending these basic methods with rigid body constraints enables composite particles with complex shapes such as anisotropic nanoparticles, grains, molecules, and rigid proteins t...

0261-3069/$ see front matter 2009 Elsevier Ltd. A doi:10.1016/j.matdes.2009.06.032 * Corresponding author. Tel.: +886 3 5731608; fax: E-mail address: [email protected] (J.-L. Tsai) The mechanical properties of graphite in the forms of single graphene layer and graphite flakes (containing several graphene layers) were investigated using molecular dynamics (MD) simulation. The in-plane prop...

In 2007 The Netherlands Association for Cardio-Thoracic Surgery (Nederlandse Vereniging voor Thoraxchirurgie, NVT) instituted the Adult Cardiac Surgery Database. The dataset comprises demographic factors, type of intervention, in-hospital mortality and 18 risk factors for mortality after cardiac surgery, according to the European System for Cardiac Operative Risk Evaluation definitions. Current...

Molecular dynamics (MD) simulations can be used to gain insights into the atomic level structure of glasses not easily accessible to experiment. However, to reliably obtain accurate results it is essential to chose the proper force fields (FF), the proper length of the simulation cell, and the proper cooling cycle to generate the 300K structure from the melt. Herein we establish guidelines for ...

Order(N) Tight-Binding Molecular Dynamics (TBMD) simulations are performed to investigate the thermal stability of (10, 10) metallic Single-Walled Carbon Nanotubes (SWCNT). Periodic boundary conditions (PBC) are applied in axial direction. Velocity Verlet algorithm along with the canonical ensemble molecular dynamics (NVT) is used to simulate the tubes at the targeted temperatures. The effects ...

The goal of the present work is to study theoretically the structure of water inside the water cylinder of the inverse hexagonal mesophase (H(II)) of glyceryl monooleate (monoolein, GMO), using the method of molecular dynamics. To simplify the computational model, a fixed structure of the GMO tube is maintained. The non-standard cylindrical geometry of the system required the development and ap...

BACKGROUND The relation between Factor VII (FVII) and tissue thromboplastin is not completely clarified, yet. Three FVII abnormalities, FVII Padua (Arg304Gln), FVII Nagoya (Arg304Trp) and FVII Shinjo or Tondabayshi (Arg79Gln) show different FVII activity according to the tissue Tissue Factor (TF) used in the assay system (rabbit brain, human placenta or human recombinant and ox brain). OBJECT...