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...

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.

scholarly journals The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate

2021 ◽  
Author(s):  
Sebastian Eisele ◽  
Fabian M. Draber ◽  
Steffen Grieshammer
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
Defect Interactions ◽  
The Impact ◽  
Ionic Defect

First principles calculations and Monte Carlo simulations reveal the impact of defect interactions on the hydration of barium-zirconate.

scholarly journals A Monte Carlo Determination of Dose and Range Uncertainties for Preclinical Studies with a Proton Beam

Cancers ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1889
Author(s):  
Arthur Bongrand ◽  
Charbel Koumeir ◽  
Daphnée Villoing ◽  
Arnaud Guertin ◽  
Ferid Haddad ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Proton Beam ◽  
Dose Response ◽  
Small Animal ◽  
Absorbed Dose ◽  
Normal Tissue Damage ◽  
Dose Homogeneity ◽  
And Control ◽  
The Impact

Proton therapy (PRT) is an irradiation technique that aims at limiting normal tissue damage while maintaining the tumor response. To study its specificities, the ARRONAX cyclotron is currently developing a preclinical structure compatible with biological experiments. A prerequisite is to identify and control uncertainties on the ARRONAX beamline, which can lead to significant biases in the observed biological results and dose–response relationships, as for any facility. This paper summarizes and quantifies the impact of uncertainty on proton range, absorbed dose, and dose homogeneity in a preclinical context of cell or small animal irradiation on the Bragg curve, using Monte Carlo simulations. All possible sources of uncertainty were investigated and discussed independently. Those with a significant impact were identified, and protocols were established to reduce their consequences. Overall, the uncertainties evaluated were similar to those from clinical practice and are considered compatible with the performance of radiobiological experiments, as well as the study of dose–response relationships on this proton beam. Another conclusion of this study is that Monte Carlo simulations can be used to help build preclinical lines in other setups.

The electron transport that occurs within wurtzite zinc oxide and the application of stress

MRS Advances ◽  
2017 ◽  
Vol 2 (48) ◽  
pp. 2627-2632 ◽  
Author(s):  
Poppy Siddiqua ◽  
Michael S. Shur ◽  
Stephen K. O’Leary
Keyword(s):  
Monte Carlo ◽  
Zinc Oxide ◽  
Electron Transport ◽  
Velocity Field ◽  
Monte Carlo Simulations ◽  
Significant Role ◽  
Energy Gap ◽  
Device Application ◽  
The Impact

ABSTRACTWe examine how stress has the potential to shape the character of the electron transport that occurs within ZnO. In order to narrow the scope of this analysis, we focus on a determination of the velocity-field characteristics associated with bulk wurtzite ZnO. Monte Carlo simulations of the electron transport are pursued for the purposes of this analysis. Rather than focusing on the impact of stress in of itself, instead we focus on the changes that occur to the energy gap through the application of stress, i.e., energy gap variations provide a proxy for the amount of stress. Our results demonstrate that stress plays a significant role in shaping the form of the velocity-field characteristics associated with ZnO. This dependence could potentially be exploited for device application purposes.

A Preliminary Assessment of the Robustness of Signal Detection Theory Estimates Using Monte Carlo Simulations for Human Factors Professionals

2018 ◽  
Vol 62 (1) ◽  
pp. 1301-1305
Author(s):  
Brittany Neilson ◽  
Dmitrii Paniukov ◽  
Martina I. Klein
Keyword(s):  
Monte Carlo ◽  
Human Factors ◽  
Monte Carlo Simulations ◽  
Signal Detection ◽  
Signal Detection Theory ◽  
Detection Theory ◽  
Preliminary Assessment ◽  
Assumption Violations ◽  
Homogeneity Of Variance ◽  
The Impact

Signal detection theory is commonly utilized in the field of human factors. Despite its common use, the assessment of the signal detection theory assumptions is not often cited. The purpose of this research was to provide a preliminary assessment of the impact of assumption violations on estimates of sensitivity commonly used in signal detection theory research. This assessment was performed using Monte Carlo simulations. Our research indicated that violating the homogeneity of variance assumption resulted in estimates of sensitivity varying with changes in the response criterion. However, an unequal number of signal and noise trials, which is common in vigilance research, did not impact the estimates of sensitivity. Based upon our findings, caution should be taken with regard to violations of homogeneity of variance. Future research aims to determine the impact of multiple assumption violations on estimates of sensitivity.

Kinetic Monte Carlo Simulations for Solid State Ionics: Case Studies with the MOCASSIN Program

2021 ◽  
Vol 29 ◽  
pp. 117-142
Author(s):  
Steffen Grieshammer ◽  
Sebastian Eisele
Keyword(s):  
Monte Carlo ◽  
Solid State ◽  
Ionic Conductivity ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Model Systems ◽  
Solid State Ionics ◽  
Kinetic Monte Carlo Simulations ◽  
Defect Interactions ◽  
The Impact

Kinetic Monte Carlo simulations are a useful tool to predict and analyze the ionic conductivity in crystalline materials. We present here the basic functionalities and capabilities of our recently published Monte Carlo software for solid state ionics called MOCASSIN, exemplified by simulations of several model systems and real materials. We address the simulation of tracer correlation factors for various structures, the correlation in systems with complex migration mechanisms like interstitialcy or vehicle transport, and the impact of defect interactions on ionic conductivity. Simulations of real materials include a review of oxygen vacancy migration in doped ceria, oxygen interstitial migration in La-rich melilites, and proton conduction in acceptor doped fully hydrated barium zirconate. The results reveal the impact of defect interactions on the ionic conductivity and the importance of the defect distribution. Combinations of these effects can lead to unexpected transport behavior in solid state ionic materials, especially for multiple mobile species. Kinetic Monte Carlo simulations are therefore useful to interpret experimental data which shows unexpected behavior regarding the dependence on temperature and composition.

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