Computer simulation of a diatomic molecule dissolved in a monatomic fluid—Correlation functions, band shapes, and relaxation times

1973 ◽  
Vol 26 (2) ◽  
pp. 453-472 ◽  
Author(s):  
Edward F. O'Brien
Keyword(s):  
Computer Simulation ◽  
Diatomic Molecule ◽  
Correlation Functions ◽  
Relaxation Times

RESTRICTED SOLID-ON-SOLID MODEL: FROM LOCAL MORPHOLOGY TO CORRELATION FUNCTIONS AND SCALING EXPONENTS

2004 ◽  
Vol 18 (06) ◽  
pp. 827-840
Author(s):  
CHIH-CHUN CHIEN ◽  
NING-NING PANG ◽  
WEN-JER TZENG
Keyword(s):  
Computer Simulation ◽  
Probability Distribution ◽  
Correlation Functions ◽  
Master Equations ◽  
Interfacial Phenomena ◽  
Solid Model ◽  
Direct Simulation ◽  
Kpz Equation ◽  
Scaling Exponents ◽  
New Approach

We study the restricted solid-on-solid (RSOS) model by grouping consecutive sites into local configurations and obtain the master equations of the probability distribution of these local configurations in closed forms. The obtained solutions to these equations fit very well with those from direct computer simulation of the RSOS model. To demonstrate the effectiveness of this new approach for studying interfacial phenomena, we then calculate the correlation functions and even scaling exponents based on this obtained probability distribution of local configurations. The results are also consistent very well with those obtained from the KPZ equation or direct simulation of the RSOS model.

Computer Simulation of the Dynamics of Homocysteine Molecules Surrounding a Carbon Nanotube

2008 ◽  
Vol 140 ◽  
pp. 147-152 ◽  
Author(s):  
P. Raczynski ◽  
A. Dawid ◽  
Z. Dendzik ◽  
Z. Gburski
Keyword(s):  
Computer Simulation ◽  
Carbon Nanotube ◽  
Human Body ◽  
Correlation Functions ◽  
Rotational Velocity ◽  
Velocity Correlation ◽  
Single Walled Carbon Nanotube ◽  
Qualitative Interpretation ◽  
Velocity Correlation Functions ◽  
Reorientational Dynamics

Excessive amounts of homocysteine in the human body have been considered recently as a factor which increases the risk of developing diseases of the cardiovascular system. The nanosystem composed of homocysteine molecules covering a single walled carbon nanotube have been studied by MD technique. The translational and rotational velocity correlation functions have been calculated for several temperatures, including the physiological temperature of 309 K. The qualitative interpretation of translational and reorientational dynamics of homocysteine molecules in this specific environment is presented.

scholarly journals A study of Supported Poly (n-butyl methacrylate) (PBMA) Thin Polymer Films Near the Glass Transition Temperature

2017 ◽  
Vol 14 (1) ◽  
pp. 31-36 ◽  
Author(s):  
Rami Omari ◽  
Gilbert Ayuk
Keyword(s):  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Correlation Functions ◽  
Relaxation Times ◽  
Surface Relaxation ◽  
Butyl Methacrylate ◽  
Surface Dynamics ◽  
Thin Polymer ◽  
Bulk Relaxation

The glass transition temperature and the surface dynamics of poly (butyl methacrylate) (PBMA) films have been studied using a phase-modulated ellipsometer equipped with a home-built sample cell with temperature controller. Experiments were performed for a range of temperatures, both above and below the glass transition temperature (Tg). In our study the glass transition temperature was obtained by plotting the ellipticity, as a function of temperature using the data from the ellipsometric cooling scan. the correlation functions governing the fluctuations were calculated at each temperature from the time-dependent fluctuations in film thickness as a function of temperature using ellipsometry data collected at 50 Hz frequency. The results indicate that at temperatures well above Tg, the correlation functions obey a simple exponential decay. However, as Tg is approached, the correlation functions are best fitted with a stretched exponential relation, indicating a broad distribution of relaxation times. In addition, the temperature dependence of surface relaxation process has been found to be much weaker compared to the bulk relaxation.

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