X iv :1 11 1. 04 81 v1 [ co nd -m at .s of t] 2 N ov 2 01 1 Computer simulation of bottle brush polymers with flexible backbone: Good solvent versus Theta solvent conditions Panagiotis E Theodorakis, 2, 3, 4, a) Hsiao-Ping Hsu, b) Wolfgang Paul, c) and Kurt Binder d) Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, D-55099 Mainz, Germany Faculty of Physics, Universit...

A high molecular weight, lamellar block copolymer (BCP) can exhibit a photonic stop band in the visible range of wavelengths due to the one-dimensional periodic dielectric layer structure. After dissolving a high molecular weight BCP in a neutral solvent, solvent evaporation causes microphase separation, forming a so-called “photonic gel” at a quite low polymer concentration (∼10 wt %). Moreove...

We address the investigation of the solvation properties of the minimal orientational model for water originally proposed by [Bell and Lavis, J. Phys. A 3, 568 (1970)]. The model presents two liquid phases separated by a critical line. The difference between the two phases is the presence of structure in the liquid of lower density, described through the orientational order of particles. We hav...

Molecular dynamics simulations are performed of bovine pancreatic trypsin inhibitor in a cryosolution over a range of temperatures from 80 to 300 K and the origins identified of elastic dynamic neutron scattering from the solution. The elastic scattering and mean-square displacement calculated from the molecular dynamics trajectories are in reasonable agreement with experiments on a larger prot...

A molecular-dynamics simulation method has been applied to investigate the influence of the mobile-phase composition on the retention of solutes in HPLC. The distribution profiles of the distance between two atoms in ODS ligands were constructed to characterize the conformation of ODS ligand molecules. The distinct difference of ODS conformation is observed by comparing molecular models consist...

Transfer energetics from pure water to a urea-water mixture is examined for a set of amino acid analog solutes by using molecular dynamics simulation and free-energy calculation. The free energy of transfer from pure-water solvent to 8 M urea-water mixed solvent is calculated for each solute, and the urea-water mixture is shown to be a more favorable solvent than pure water. The correlation of ...

We introduce a thermostat based on fluctuating hydrodynamics for dynamic simulations of implicit-solvent coarse-grained models of lipid bilayer membranes. We show our fluctuating hydrodynamics approach captures interesting correlations in the dynamics of lipid bilayer membranes that are missing in simulations performed using standard Langevin dynamics. Our momentum conserving thermostat account...