Monte Carlo Simulations of the Orientational Order in a Strained Polymer Network: Effect of Density

1995 ◽  
Vol 28 (21) ◽  
pp. 7208-7214 ◽  
Author(s):  
P. Sotta ◽  
P. G. Higgs ◽  
M. Depner ◽  
B. Deloche
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Polymer Network ◽  
Orientational Order ◽  
Network Effect

Monte Carlo Simulations on Polymer Network Deformation

1997 ◽  
Vol 79 (12) ◽  
pp. 2293-2296 ◽  
Author(s):  
Thomas Hölzl ◽  
Hans L. Trautenberg ◽  
Dietmar Göritz
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Polymer Network

Monte Carlo Simulations of Polymer Network Deformation

2001 ◽  
Vol 34 (17) ◽  
pp. 6090-6096 ◽  
Author(s):  
Nisha Gilra ◽  
Athanassios Z. Panagiotopoulos ◽  
Claude Cohen
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Polymer Network

scholarly journals Doping liquid crystals with nanoparticles. A computer simulation of the effects of nanoparticle shape

2016 ◽  
Vol 18 (4) ◽  
pp. 2428-2441 ◽  
Author(s):  
Silvia Orlandi ◽  
Erika Benini ◽  
Isabella Miglioli ◽  
Dean R. Evans ◽  
Victor Reshetnyak ◽  
...  
Keyword(s):  
Computer Simulation ◽  
Monte Carlo ◽  
Liquid Crystal ◽  
Liquid Crystals ◽  
Monte Carlo Simulations ◽  
Orientational Order ◽  
Nanoparticle Shape ◽  
Nanoparticle Dispersions ◽  
Molecular Scale ◽  
Clearing Temperature

Molecular-scale Monte Carlo simulations of liquid crystal-nanoparticle dispersions show the effect on the orientational order and on the clearing temperature of shape and concentration of the dopant nanoparticles.

THE ORIENTATIONAL AND STRUCTURAL PROPERTIES OF N2 and N2–AR SOLIDS AT HIGH PRESSURE

1999 ◽  
Vol 10 (02n03) ◽  
pp. 445-453 ◽  
Author(s):  
E. P. VAN KLAVEREN ◽  
J. P. J. MICHELS ◽  
J. A. SCHOUTEN
Keyword(s):  
High Pressure ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Structural Changes ◽  
Orientational Order ◽  
Large Degree ◽  
Intermolecular Contact ◽  
Complicated Structure ◽  
Tetragonal Modification ◽  
Ε Phase

The high pressure phases of N 2 and N 2–Ar mixed solids at 7 GPa have been investigated using Monte Carlo simulations. Orientational order parameters and displacements of the molecules with respect to the positions of the space group were calculated. These tools provide an appropriate way to study these solids. In the ε* phase, the displacement Δ of the e sites was found to be 0.05 Å. In the [Formula: see text] phase, the orientational confinement to a disk of the N 2 molecules at the c sites increases with Ar concentration. Within this disk, the distribution is nonuniform, even at high temperatures. The orientationally ordered disk molecules show a displacement along the line of closest intermolecular contact. For the tetragonal modification of the [Formula: see text] phase, the c axis is perpendicular to these ordered and displaced disks. At high Ar concentrations, the [Formula: see text] phase shows a large degree of alignment of the disk molecules. In this phase, the equilibrium positions show a complicated structure. Therefore, there are small but significant structural changes between the [Formula: see text], [Formula: see text] and [Formula: see text] phases.

Uniaxiality induced in a strained polymer network: theory and Monte Carlo simulations

1994 ◽  
Vol 27 (18) ◽  
pp. 5192-5199 ◽  
Author(s):  
M. Depner ◽  
B. Deloche ◽  
P. Sotta
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Network Theory ◽  
Polymer Network

Wall-induced orientational order in athermal semidilute solutions of semiflexible polymers: Monte Carlo simulations of a lattice model

2013 ◽  
Vol 138 (23) ◽  
pp. 234903 ◽  
Author(s):  
V. A. Ivanov ◽  
A. S. Rodionova ◽  
J. A. Martemyanova ◽  
M. R. Stukan ◽  
M. Müller ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Lattice Model ◽  
Orientational Order ◽  
Semiflexible Polymers ◽  
Semidilute Solutions

scholarly journals Smart material based on boron crosslinked polymers with potential applications in cancer radiation therapy

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
José Vedelago ◽  
Facundo Mattea ◽  
Sebastián Triviño ◽  
María del Mar Montesinos ◽  
Walter Keil ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Cancer Therapy ◽  
Monte Carlo Simulations ◽  
Nuclear Reactor ◽  
Polymer Network ◽  
Three Dimensional ◽  
Original Material ◽  
Boron Neutron Capture ◽  
Potential Applications ◽  
Mixed Fields

AbstractOrganoboron compounds have been playing an increasingly important role in analytical chemistry, material science, health applications, and particularly as functional polymers like boron carriers for cancer therapy. There are two main applications of boron isotopes in radiation cancer therapy, Boron Neutron Capture Therapy and Proton Boron Fusion Therapy. In this study, a novel and original material consisting of a three-dimensional polymer network crosslinked with $$^{10}$$ 10 B enriched boric acid molecules is proposed and synthesized. The effects of the exposition to thermal neutrons were studied analyzing changes in the mechanical properties of the proposed material. Dedicated Monte Carlo simulations, based on MCNP and FLUKA main codes, were performed to characterize interactions of the proposed material with neutrons, photons, and charged particles typically present in mixed fields in nuclear reactor irradiations. Experimental results and Monte Carlo simulations were in agreement, thus justifying further studies of this promising material.

Solid-phase nucleation free-energy barriers in truncated cubes: interplay of localized orientational order and facet alignment

Soft Matter ◽  
2018 ◽  
Vol 14 (11) ◽  
pp. 1996-2005 ◽  
Author(s):  
Abhishek K. Sharma ◽  
Vikram Thapar ◽  
Fernando A. Escobedo
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Simulations ◽  
Solid Phase ◽  
Orientational Order ◽  
Umbrella Sampling ◽  
Isotropic Phase ◽  
Energy Barriers ◽  
Ordered Phases ◽  
Phase Nucleation

The nucleation of ordered phases from the bulk isotropic phase of octahedron-like particles has been studied via Monte Carlo simulations and umbrella sampling.

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