scholarly journals "Pull Moves" for Rectangular Lattice Polymer Models Are Not Fully Reversible

2012 ◽  
Vol 9 (6) ◽  
pp. 1847-1849 ◽  
Author(s):  
Daniel Gyorffy ◽  
Peter Zavodszky ◽  
Andras Szilagyi
Keyword(s):  
Rectangular Lattice ◽  
Lattice Polymer ◽  
Polymer Models

Molecular-Dynamics Simulations of Polymer Surfaces and Interfaces

MRS Bulletin ◽  
1997 ◽  
Vol 22 (1) ◽  
pp. 27-31 ◽  
Author(s):  
Gary S. Grest ◽  
Martin-D. Lacasse ◽  
Michael Murat
Keyword(s):  
Computer Simulations ◽  
Critical Role ◽  
Lattice Models ◽  
Polymer Melt ◽  
Theoretical Models ◽  
Single Chain ◽  
Surfaces And Interfaces ◽  
Lattice Polymer ◽  
Polymer Models ◽  
Dynamics Simulations

From a single chain in a dilute solution to an entangled polymer melt, from bulk systems to more complex interfacial problems, computer simulations have played a critical role not only in testing the basic assumptions of various theoretical models but also in interpreting experimental results. Early computer simulations of polymers were mostly carried out on a lattice using Monte Carlo methods. This approach has led to significant progress in recent years and will continue to do so in many areas. In some cases however, for example in the study of shear, lattice models have serious limitations. For this reason and also due to the availability of more powerful computers, continuum, off-lattice polymer models have recently become popular. In this article, we review some of the recent progress in studying polymers at surfaces and interfaces using continuum models.

scholarly journals Calculation of the entropy of lattice polymer models from Monte Carlo trajectories

2005 ◽  
Vol 410 (4-6) ◽  
pp. 430-435 ◽  
Author(s):  
Ronald P. White ◽  
Jason Funt ◽  
Hagai Meirovitch
Keyword(s):  
Monte Carlo ◽  
Lattice Polymer ◽  
Polymer Models

Exact solutions of lattice polymer models

2008 ◽  
Vol 45 (1) ◽  
pp. 39-57 ◽  
Author(s):  
R. Brak ◽  
A. L. Owczarek ◽  
A. Rechnitzer
Keyword(s):  
Exact Solutions ◽  
Lattice Polymer ◽  
Polymer Models

Finite size effects in pressure measurements for Monte Carlo simulations of lattice polymer models

2002 ◽  
Vol 117 (21) ◽  
pp. 9934-9941 ◽  
Author(s):  
M. R. Stukan ◽  
V. A. Ivanov ◽  
M. Müller ◽  
W. Paul ◽  
K. Binder
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Size Effects ◽  
Finite Size ◽  
Pressure Measurements ◽  
Finite Size Effects ◽  
Lattice Polymer ◽  
Polymer Models

Cryo-Electron Microscopy and Correlation Averaging of Frozen-Hydrated, Polymorphic 2D Crystals of the Mitochondrial Outer Membrane Channel

1990 ◽  
Vol 48 (1) ◽  
pp. 100-101
Author(s):  
Xiao-Wei Guo
Keyword(s):  
Outer Membrane ◽  
Hexagonal Lattice ◽  
Mitochondrial Outer Membrane ◽  
Rectangular Lattice ◽  
Electron Microscopic ◽  
Cryo Electron Microscopy ◽  
Voltage Dependent ◽  
Outer Membrane Channel ◽  
2D Crystals ◽  
Vdac Channel

Voltage-dependent, anion-selective channels (VDAC) are formed in the mitochondrial outer membrane (mitOM) by a 30-kDa polypeptide. These channels form ordered 2D arrays when mitOMs from Neurospora crassa are treated with soluble phospholipase A2. We obtain low-dose electron microscopic images of unstained specimens of VDAC crystals preserved in vitreous ice, using a Philips EM420 equipped with a Gatan cryo-transfer stage. We then use correlation analysis to compute average projections of the channel crystals. The procedure involves Fourier-filtration of a region within a crystal field to obtain a preliminary average that is subsequently cross-correlated with the entire crystal. Subregions are windowed from the crystal image at coordinates of peaks in the cross-correlation function (CCF, see Figures 1 and 2) and summed to form averages (Figure 3).The VDAC channel forms several different types of crystalline arrays in mitOMs. The polymorph first observed during phospholipase treatment is a parallelogram array (a=13 run, b=11.5 run, θ==109°) containing 6 water-filled pores per unit cell. Figure 1 shows the CCF of a sub-field of such an “oblique” array used to compute the correlation average of Figure 3A. With increased phospholipase treatment, other polymorphs are observed, often co-existing within the same crystal. For example, two distinct (but closely related) types of lattices occur in the field corresponding to the CCF of Figure 2: a “contracted” version of the parallelogram lattice (a=13 run, b=10 run, θ=99°), and a near-rectangular lattice (a=8.5 run, b=5 nm). The pattern of maxima in this CCF suggests that a third, near-hexagonal lattice (a=4.5 nm) may also be present. The correlation averages of Figures 3B-D were computed from polycrystalline fields, using peak coordinates in regions of CCFs corresponding to each of the three lattice types.

The size of the region occupied by one type in an invasion process

1976 ◽  
Vol 13 (02) ◽  
pp. 355-356 ◽  
Author(s):  
Aidan Sudbury
Keyword(s):  
Random Walk ◽  
Simple Random Walk ◽  
Rectangular Lattice ◽  
Invasion Process

Particles are situated on a rectangular lattice and proceed to invade each other's territory. When they are equally competitive this creates larger and larger blocks of one type as time goes by. It is shown that the expected size of such blocks is equal to the expected range of a simple random walk.

scholarly journals Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids)

Polymers ◽  
2021 ◽  
Vol 13 (9) ◽  
pp. 1512
Author(s):  
Baris Demir ◽  
Gabriel Perli ◽  
Kit-ying Chan ◽  
Jannick Duchet-Rumeau ◽  
Sébastien Livi
Keyword(s):  
Ionic Liquids ◽  
Molecular Level ◽  
Computational Approach ◽  
Polymer Materials ◽  
Chemical Structures ◽  
Cycloaliphatic Epoxy ◽  
Polymer Models ◽  
Mechanical Performances ◽  
Dynamics Simulations ◽  
New Generation

Recently, a new generation of polymerised ionic liquids with high thermal stability and good mechanical performances has been designed through novel and versatile cycloaliphatic epoxy-functionalised ionic liquids (CEILs). From these first promising results and unexplored chemical structures in terms of final properties of the PILs, a computational approach based on molecular dynamics simulations has been developed to generate polymer models and predict the thermo–mechanical properties (e.g., glass transition temperature and Young’s modulus) of experimentally investigated CEILs for producing multi-functional polymer materials. Here, a completely reproducible and reliable computational protocol is provided to design, test and tune poly(ionic liquids) based on epoxidised ionic liquid monomers for future multi-functional thermoset polymers.

Sign in / Sign up

Export Citation Format

Share Document