Search results for "Lattic"

Second harmonic generation in self-assembled alternating multilayers of hemicyanine containing polymers and polyvinylamine

1995

Abstract Assembly of noncentrosymmetric multilayers is a facile technique for preparing noncentrosymmetric films avoiding electrical poling procedures and problems from subsequent relaxation of the induced orientational order. A maximum Xzzz of 13 × 10−9 esu was achieved for the assembly of up to six layers. Current problems are the long-term hydrolysation of the hemicyanine nonlinear optical chromophores and the reduction of polar orientation with increasing layer thickness.

Simulation of Dense Polymer Systems in Two and Three Dimensions

1991

Dense polymer systems are modeled by self- and mutually avoiding walks on lattices. Both simple models where the step length is one lattice spacing and more complicated models where the step length is distinctly longer and may fluctuate (“bond fluctuation model”) are discussed, and it is shown that the computer simulation of such models gives useful insight to understand the thermodynamic phase behavior and the relaxational dynamics of dense polymer solutions and polymer melts. The huge demands in computing power needed for a successful simulation of such systems can be covered by parallel computers such as the multitransputer facility of the University of Mainz.

Hybrid Lattice Boltzmann/Dynamic Self-Consistent Field Simulations of Microphase Separation and Vesicle Formation in Block Copolymer Systems

2011

We present a hybrid numerical method to introduce hydrodynamics in dynamic self-consistent field (SCF) studies of inhomogeneous polymer systems. It solves a set of coupled dynamical equations: The ...

The glass transition in polymer melts

1994

This paper presents some results of a Monte Carlo simulation for the glass transition in two- and three-dimensional polymer melts. The melt was simulated by the bond-fluctuation model on a d-dimensional cubic lattice which was combined with a two-level hamiltonian favouring long bonds in order to generate a competition between the energetic and topological constraints in the system. This competition prevents crystallization and makes the melt freeze in an amorphous structure as soon as the internal relaxation times match the observation time of the simulation set by the cooling rate. The freezing point of the melt, i.e the glass transition temperature Tg, thus depends upon the cooling rate …

Computer Simulation of Polymers: Physics and Methods from Specific to Universal

2004

We will discuss in this contribution several aspects of the physics of polymers on different length and time scales and the simulation methods suited for their study. A Molecular Dynamics (MD) simulation of a chemically realistic model is needed to get quantitative insight into local relaxation processes. This study will also reveal the importance of four-particle correlations in polymer dynamics resulting from the presence of dihedral potentials along the chain. Universal largescale chain relaxation can be studied by realistic models as well, but in far better statistical accuracy by Monte Carlo (MC) simulations of a coarse-grained lattice model. Finally we will present considerations for …

Metal nanoparticle/polymer superlattice films: Fabrication and control of layer structure

1997

Phase transitions in polymeric systems: A challenge for Monte Carlo simulation

1995

Polymers are more difficult to simulate than small molecule systems, due to the large size of random polymer coils (and their slow relaxation, that is observed when dynamic simulation algorithms are used). However, variation of the chain length N of a flexible polymer chain provides a very useful additional control parameter, allowing stringent tests of theories, and new physical phenomena may emerge. As an example of these concepts, critical phenomena in polymer mixtures are described. It is shown that unmixing of symmetrical mixtures ( N A = N B = N ) is described by an equation for the critical temperature T c ( N ) = aN + b rather than T c ∝ N as claimed by some theories. While for fini…

Standard Definitions of Persistence Length Do Not Describe the Local “Intrinsic” Stiffness of Real Polymer Chains

2010

On the basis of extensive Monte Carlo simulations of lattice models for linear chains under good and Θ solvents conditions, and for bottle-brush polymers under good solvent conditions, different me...

Coil-bridge transition in a single polymer chain as an unconventional phase transition: theory and simulation.

2014

The coil-bridge transition in a self-avoiding lattice chain with one end fixed at height H above the attractive planar surface is investigated by theory and Monte Carlo simulation. We focus on the details of the first-order phase transition between the coil state at large height H ⩾ Htr and a bridge state at H ⩽ Htr, where Htr corresponds to the coil-bridge transition point. The equilibrium properties of the chain were calculated using the Monte Carlo pruned-enriched Rosenbluth method in the moderate adsorption regime at (H/Na)tr ⩽ 0.27 where N is the number of monomer units of linear size a. An analytical theory of the coil-bridge transition for lattice chains with excluded volume interact…

Phases and phase transitions in the mixed molecular system (NaCN)1x(KCN)x

1990

The phase diagram of (NaCN)1−x(KCN)x was examined by neutron powder diffraction in the temperature range 5K ≦T≦300 K. Several non-cubic low-temperature phases were identified for concentrationsx<xc1=0.15 andx≧xc2=0.89. Lattice parameters and ferroelastic deformations were determined from the observed powder patterns. The phase transformations were characterized following the temperature dependence of the appropriate order parameters.