Search results for "molecular dynamics"
showing 10 items of 1075 documents
Mechanisms of polymer crystallization from flowing solutions
1978
The recent experimental results on flow-induced crystallization by Pennings and coworkers show that extremely rigid polyethylene fibers can be obtained in a shear flow. On the other hand, the mechanism by which these flow-induced crystals are produced is still open to investigation. In this work a few aspects of fibrous crystal growth are theoretically investigated. The molecular dynamics of chains partly attached to the crystal and partly immersed in the solution is considered. The influence of temperature and of geometrical factors is also discussed.
Phase separation of an asymmetric binary fluid mixture confined in a nanoscopic slit pore: Molecular-dynamics simulations
2008
As a generic model system of an asymmetric binary fluid mixture, hexadecane dissolved in carbon dioxide is considered, using a coarse-grained bead-spring model for the short polymer, and a simple spherical particle with Lennard-Jones interactions for the carbon dioxide molecules. In previous work, it has been shown that this model reproduces the real phase diagram reasonable well, and also the initial stages of spinodal decomposition in the bulk following a sudden expansion of the system could be studied. Using the parallelized simulation package ESPResSo on a multiprocessor supercomputer, phase separation of thin fluid films confined between parallel walls that are repulsive for both types…
Kramers potential study of the Rouse-like dynamics of short alkane chains.
1999
In this work we present a Kramers potential study of the orientational dynamics and shear viscosity of short chain alkanes. In this approach the determination of the orientational relaxation time is reduced to the calculation of static moments of single chain conformations. We study a chemically realistic alkane model that asymptotically produces Gaussian chain conformations by means of a Monte Carlo simulation. Our results are applicable to single chain descriptions of polymer melt dynamics and to the intrinsic viscosity of molecules in a Theta solvent. When we map the unknown time unit of our relaxation time result for one particular chain length and temperature to the value obtained for …
Controlled production of patchy particles from the combined effects of nanoprecipitation and vitrification
2017
Using molecular dynamics simulations, we study a simple and scalable method for fabricating patchy nanoparticles via the assembly of binary polymer blends under a rapid solvent exchange. Patchiness can be achieved by incorporating a glassy component, which kinetically traps the particle morphology along the path to the equilibrium configuration. Our simulations reveal that the number of surface patches increases for larger nanoparticles and for more asymmetric blend ratios, while the size distribution of the patches remains rather uniform. Other than multi-patch nanoparticles, Janus structures have been obtained for small nanoparticles. Further, ribbon structures with elongated surface doma…
Interaction of Charged Amino-Acid Side Chains with Ions: An Optimization Strategy for Classical Force Fields
2014
Many well-established classical biomolecular force fields, fitted on the solvation properties of single ions, do not necessarily describe all the details of ion pairing accurately, especially for complex polyatomic ions. Depending on the target application, it might not be sufficient to reproduce the thermodynamics of ion pairing, but it may also be necessary to correctly capture structural details, such as the coordination mode. In this work, we analyzed how classical force fields can be optimized to yield a realistic description of these different aspects of ion pairing. Given the prominent role of the interactions of negatively charged amino-acid side chains and divalent cations in many …
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations
2018
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index ice surfaces only the outermost molecular layer presents short-range and mid-range disorder and is diffusive. The onset temperature for normal diffusion is much higher than the glass temperature of supercooled water, although the diffusivity of the QLL is higher than that of bulk water at the corresponding temperature. The underlying subsurface layers impose an ordered template, which produces a regular patterning of the ice/water interface at any tempera…
The Use of X-ray Absorption Spectra for Validation of Classical Force-Field Models
2015
Abstract Extended X-ray absorption fine structure (EXAFS) spectroscopy and molecular dynamics (MD) simulations are two complementary techniques widely used to study the atomic structure of materials. Their combined use, known as the MD-EXAFS approach, allows one to access the structural information, encoded in EXAFS, far beyond the nearest coordination shells and to validate the accuracy of the interaction potential models. In this study we demonstrate the use of the MD-EXAFS method for a validation of several force-field models on an example of the cubic-perovskite SrTiO3 and hexagonal wurtzite-type ZnO crystals.
Y:BaZrO 3 Perovskite Compounds II: Designing Protonic Conduction by using MD Models
2011
The proton dynamics in Y-doped BaZrO(3) derivatives, in particular the different dopant environments within a Pm3m cubic framework, were studied by using classical molecular dynamics (MD) calculations. Single- and double substitution of zirconium by yttrium atoms was considered. The presence of yttrium induced variations in the surrounding oxygen sites, according to their local geometrical arrangements. The differences among such distinct oxygen sites became evident when protons interacted with them and upon changes in the temperature. So, different proton transfer pathways, which had different energy barriers, characterized the topologically different oxygen sites. The experimental proton-…
Investigation of the vibrational dynamics of the HCN/CNH isomers through high order canonical perturbation theory
2000
International audience; Molecular vibrations of the molecule HCN/CNH are examined using a combination of a minimum energy path Hamiltonian and high order canonical perturbation theory , as suggested in a recent work [D. Sugny and M. Joyeux, J. Chem. Phys. 112, 31 (2000)]. In addition, the quantum analog of the classical CPT is presented and results obtained therefrom are compared to the classical ones. The MEP Hamiltonian is shown to provide an accurate representation of the original potential energy surface and a convenient starting point for the CPT. The CPT results are subsequently used to elucidate the molecular dynamics: It appears that the isomerization dynamics of HCN/CNH is very tri…
Structures of single, double and triple layers of lipids adsorbed on graphene: Insights from all-atom molecular dynamics simulations
2017
Abstract Non-covalent functionalization of graphene with phospholipids is a promising technique for biosensing applications and intracellular delivery of analytical probes and drugs. However, molecular details of the self-assembly of lipids on graphene surface is still poorly understood and hard to control. There is a clear lack of understanding of why various kinds of lipid aggregates can form on graphene. In the current work, we address this question by investigating equilibrium and dynamical properties of lipid layers adsorbed on graphene in water environment and in vacuum using all-atom Molecular Dynamics simulations. It is shown that a variety of lipid aggregates can form on top of gra…