Monte Carlo simulations of weak polyelectrolyte microgels: pH-dependence of conformation and ionization

Soft Matter ◽  
2018 ◽  
Vol 14 (20) ◽  
pp. 4087-4100 ◽  
Author(s):  
C. Hofzumahaus ◽  
P. Hebbeker ◽  
S. Schneider
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ph Dependence ◽  
Monte Carlo Study ◽  
Swelling Behavior ◽  
Ph Dependent

A Monte Carlo study of the pH-dependent ionization and swelling behavior of weak polyelectrolyte microgels.

Monte Carlo simulations of weak polyampholyte microgels: pH-dependence of conformation and ionization

Soft Matter ◽  
2021 ◽  
Author(s):  
Cornelius Hofzumahaus ◽  
Christian Strauch ◽  
Stefanie Schneider
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Dissociation Constants ◽  
Ph Dependence ◽  
Metropolis Monte Carlo ◽  
Acid And Base ◽  
Ph Dependent ◽  
The Impact

We performed Metropolis Monte Carlo simulations to investigate the impact of varying acid and base dissociation constants on the pH-dependent ionization and conformation of weak polyampholyte microgels under salt-free conditions...

scholarly journals Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

2020 ◽  
Vol 6 (2) ◽  
pp. 20
Author(s):  
Maxim N. Popov ◽  
Thomas Dengg ◽  
Dominik Gehringer ◽  
David Holec
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Hydrogen Adsorption ◽  
Monte Carlo Study ◽  
Adsorption Properties ◽  
Cryogenic Temperatures ◽  
Grand Canonical Monte Carlo ◽  
New Material ◽  
Grand Canonical ◽  
Carbon Based

In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.

Topological defects in nematic films between planar degenerate surfaces. A Monte Carlo study

2021 ◽  
pp. 2250016
Author(s):  
Cesare Chiccoli ◽  
Paolo Pasini ◽  
Luiz Roberto Evangelista ◽  
Rodolfo Teixeira de Souza ◽  
Claudio Zannoni
Keyword(s):  
Monte Carlo ◽  
Boundary Conditions ◽  
Monte Carlo Simulations ◽  
Defect Structure ◽  
Topological Defects ◽  
Monte Carlo Study ◽  
Geometric Parameters ◽  
Molecular Organization ◽  
The One

The molecular organization of a nematic film sandwiched between two planar randomly aligned surfaces is studied by means of detailed Monte Carlo simulations. The formation as well as the evolution of topological defects induced by these particular boundary conditions are investigated. The resulting defect structure is compared with the one induced by hybrid aligned surfaces. The observation of such defects and some features of their structures can be associated with geometric parameters of the film and with properties of the confining surfaces.

scholarly journals Qualitative analysis of irregular fields delivered with dual electron multileaf collimator: A Monte Carlo study

2016 ◽  
Vol 22 (1) ◽  
pp. 5-9
Author(s):  
Samuel Okon Inyang ◽  
Alan Chamberlain
Keyword(s):  
Monte Carlo ◽  
Electron Beam ◽  
Qualitative Analysis ◽  
Monte Carlo Simulations ◽  
Electron Beams ◽  
Monte Carlo Study ◽  
Multileaf Collimator ◽  
Water Phantom ◽  
Electron Beam Therapy

Abstract The use of a dual electron multileaf collimator (eMLC) to collimate therapeutic electron beam without the use of cutouts has been previously shown to be feasible. Further Monte Carlo simulations were performed in this study to verify the nature and appearance of the isodose distribution in water phantom of irregular electron beams delivered by the eMLC. Electron fields used in this study were selected to reflect those used in electron beam therapy. Results of this study show that the isodose distribution in a water phantom obtained from the simulation of irregular electron beams through the eMLC conforms to the pattern of the eMLC used in the delivery of the beam. It is therefore concluded that the dual eMLC could deliver isodose distributions reflecting the pattern of the eMLC field that was used in the delivery of the beam.

The adsorption of a mixture of particles with non-additive interactions: a Monte Carlo study

2015 ◽  
Vol 17 (5) ◽  
pp. 3050-3058 ◽  
Author(s):  
O. A. Pinto ◽  
P. M. Pasinetti ◽  
A. J. Ramirez-Pastor ◽  
F. D. Nieto
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Binary Mixtures ◽  
Lattice Gas ◽  
Monte Carlo Study ◽  
Lattice Gas Model ◽  
Grand Canonical Monte Carlo ◽  
Lateral Interactions ◽  
Additive Interactions ◽  
Grand Canonical

The adsorption of binary mixtures with non-additive lateral interactions has been studied through grand canonical Monte Carlo simulations in the framework of the lattice-gas model.

Monte Carlo Study of Magnetostructural Phase Transitions in Ni50Mn25+xSb25-x Heusler Alloys

2009 ◽  
Vol 154 ◽  
pp. 139-144 ◽  
Author(s):  
V.V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov ◽  
Sergey Taskaev
Keyword(s):  
Monte Carlo ◽  
Phase Transitions ◽  
Monte Carlo Simulations ◽  
Magnetic Phase ◽  
Heusler Alloys ◽  
Monte Carlo Study ◽  
Magnetic Phase Transitions ◽  
Antiferromagnetic Exchange ◽  
Magnetization Curves ◽  
Model Hamiltonian

On the basis of Monte Carlo simulations, we investigate the temperature dependence of magnetization of Ni-Mn-Sb Heusler alloys, in which the part of the Mn atoms interact antiferromagnetically. It is shown that this antiferromagnetic exchange is responsible for existence of several magnetic phase transitions in the Heusler alloys. For a certain set of parameters of the model Hamiltonian we obtain coupled martensitic and magnetic phase transitions. Results of simulations agree in an excellent way with the experimental magnetization curves.

Cluster expansion Monte Carlo study of indium–aluminum segregation and homogenization in CuInSe2–CuAlSe2 pseudobinary alloys

2020 ◽  
Vol 22 (26) ◽  
pp. 14694-14703
Author(s):  
Hong-Tao Xue ◽  
Xu-Dong Yu ◽  
Jolyon Aarons ◽  
Fu-Ling Tang ◽  
Xue-Feng Lu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Cluster Expansion ◽  
Monte Carlo Study ◽  
Origin And Evolution ◽  
Segregation Behavior ◽  
Systematic Cluster

Systematic cluster expansion Monte Carlo simulations of CuIn1−xAlxSe2 alloys probe the origin and evolution of In–Al segregation behavior comprehensively.

scholarly journals Synchrotron X-ray Irradiation of a Rat’s Head Model: Monte Carlo Study of Chromatic Gel Dosimetry

2021 ◽  
Vol 11 (16) ◽  
pp. 7389
Author(s):  
Yarden Peleg Walg ◽  
Yanai Krutman ◽  
Amir Berman ◽  
Itzhak Orion
Keyword(s):  
Monte Carlo ◽  
Brain Tumor ◽  
Monte Carlo Simulations ◽  
Treatment Planning ◽  
Monte Carlo Study ◽  
Head Model ◽  
Gel Dosimetry ◽  
Radiation Beam ◽  
X Ray ◽  
Depth Dose

Accurate treatment planning in radiotherapy essentially decreases damage to healthy tissue surrounding the tumor. Due to plans to use a direct, highly collimated, narrow beam with high intensity to treat small area tumors, researchers have studied microbeam radiation therapy extensively. Using a synchrotron beam as the radiation source may help to limit damage, but treatment planning using computerized simulations and dosimetry is still necessary to achieve optimal results. For this purpose, PDA-gel dosimeters were developed and their sensitivity around a 150 keV induced synchrotron X-ray radiation beam was examined via Monte Carlo simulations using the EGS5 code system. The microbeam development is now at the animal study stage. In this study, we simulate the irradiation of a rat’s brain. The simulation results obtained spectra for two types of PDA-gel dosimeters that were compared with the spectrum obtained in a modelized brain tumor of a rat. Additionally, percentage depth dose curves were calculated for the brain tissue and the two gels. Correction equations for the dosimeters were obtained from the dose-difference plots. For further references, these equations can be used to calculate the actual dose in a brain tumor in a rat. The Monte Carlo simulations demonstrate that PDA-gel dosimeters can be used for treatment planning using synchrotron irradiations.

DIPOLAR GAY–BERNE LIQUID CRYSTALS: A MONTE CARLO STUDY

1999 ◽  
Vol 10 (02n03) ◽  
pp. 391-401 ◽  
Author(s):  
MOHAMMED HOUSSA ◽  
LUIS F. RULL ◽  
SIMON C. McGROTHER
Keyword(s):  
Monte Carlo ◽  
Liquid Crystals ◽  
Monte Carlo Simulations ◽  
Phase Diagrams ◽  
Liquid Crystalline ◽  
Monte Carlo Study ◽  
Field Method ◽  
Reaction Field ◽  
Liquid Crystalline Phases ◽  
High Fluid

The phase diagrams of several dipolar Gay–Berne systems are generated using Monte Carlo simulations. Particular emphasis is placed upon the location, order and nature of the liquid crystalline phases observed at high fluid densities. The accuracy of the reaction field method is re-affirmed.

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