Ab initio based kinetic Monte Carlo analysis to unravel the propagation kinetics in vinyl acetate pulsed laser polymerization

2017 ◽  
Vol 8 (46) ◽  
pp. 7143-7150 ◽  
Author(s):  
Gilles B. Desmet ◽  
Yoshi W. Marien ◽  
Paul H. M. Van Steenberge ◽  
Dagmar R. D'hooge ◽  
Marie-Françoise Reyniers ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Vinyl Acetate ◽  
Kinetic Monte Carlo ◽  
Pulsed Laser ◽  
Monte Carlo Analysis ◽  
Rate Coefficients ◽  
Monte Carlo Modeling ◽  
Kinetics Of ◽  
Pulsed Laser Polymerization

The radical propagation kinetics of vinyl acetate in pulsed laser polymerization (PLP) is studied by combining ab initio calculated rate coefficients with kinetic Monte Carlo modeling of PLP spectra.

Noble Gas Bubbles in Bcc Metals: Ab Initio-Based Theory and Kinetic Monte Carlo Modeling

2021 ◽  
Author(s):  
Chao Jiang ◽  
Yongfeng Zhang ◽  
Larry K. Aagesen ◽  
Andrea M. Jokisaari ◽  
Cheng Sun ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Noble Gas ◽  
Gas Bubbles ◽  
Monte Carlo Modeling ◽  
Bcc Metals

LATTICE KINETIC MONTE CARLO SIMULATION OF Y–Ti–O NANOCLUSTER FORMATION IN BCC Fe

2011 ◽  
Vol 10 (04n05) ◽  
pp. 973-977 ◽  
Author(s):  
P. JEGADEESAN ◽  
D. MURALI ◽  
B. K. PANIGRAHI ◽  
M. C. VALSAKUMAR ◽  
C. S. SUNDAR
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Experimental Results ◽  
Size Distributions ◽  
Energy Parameters ◽  
Kinetics Of Formation ◽  
Kinetics Of

We have employed Lattice Kinetic Monte Carlo (LKMC) technique to understand the kinetics of formation, as well as the spatial and size distributions of oxide nanoclusters in bcc Fe . The basic energy parameters for the LKMC were obtained from ab initio calculations. At 1050 K, we observed formation of ~ 2 nm nanoclusters highly enriched with Y and O . Ti is found to refine the size of nanoclusters, which is in accord with available experimental results.

Noble gas bubbles in bcc metals: Ab initio-based theory and kinetic Monte Carlo modeling

2021 ◽  
pp. 116961
Author(s):  
Chao Jiang ◽  
Yongfeng Zhang ◽  
Larry K. Aagesen ◽  
Andrea M. Jokisaari ◽  
Cheng Sun ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Noble Gas ◽  
Gas Bubbles ◽  
Monte Carlo Modeling ◽  
Bcc Metals

Determination of vinyl acetate propagation rate coefficients via high frequency pulsed laser polymerization

e-Polymers ◽  
2009 ◽  
Vol 9 (1) ◽  
Author(s):  
Thomas Junkers ◽  
Dominik Voll ◽  
Christopher Barner-Kowollik
Keyword(s):  
Vinyl Acetate ◽  
Pulsed Laser ◽  
Propagation Rate ◽  
Size Exclusion ◽  
Rate Coefficients ◽  
Exclusion Chromatography ◽  
Propagation Rate Coefficient ◽  
Good Agreement ◽  
Pulsed Laser Polymerization

AbstractNew data on the propagation rate coefficient, kp, of vinyl acetate (VAc) are obtained via the IUPAC recommended method of pulsed laser polymerization - size exclusion chromatography (PLP-SEC) operated at 500 Hz laser repetition rate. An apparent dependency of the experiment’s outcome on the laser pulsing rate is identified with kp being about 25 % larger at 500 Hz compared to 100 Hz. The temperature dependence of kp was determined to fit ln kp = 17.12 - 2621 K/T; data is in generally good agreement with literature values when the previous underestimation of kp by 100 Hz laser pulsing experiments is taken into account.

Vacancy-Mediated Diffusion and Diffusion-Controlled Processes in Ordered Binary Intermetallics by Kinetic Monte Carlo Simulations

2021 ◽  
Vol 29 ◽  
pp. 95-115
Author(s):  
Rafal Kozubski ◽  
Graeme E. Murch ◽  
Irina V. Belova
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Simulation Studies ◽  
Self Diffusion ◽  
Monte Carlo Techniques ◽  
Diffusion Controlled ◽  
Kinetic Monte Carlo Simulations ◽  
Kinetic Effects ◽  
Kinetics Of ◽  
And Diffusion

We review the results of our Monte Carlo simulation studies carried out within the past two decades in the area of atomic-migration-controlled phenomena in intermetallic compounds. The review aims at showing the high potential of Monte Carlo methods in modelling both the equilibrium states of the systems and the kinetics of the running processes. We focus on three particular problems: (i) the atomistic origin of the complexity of the ‘order-order’ relaxations in γ’-Ni3Al; (ii) surface-induced ordering phenomena in γ-FePt and (iii) ‘order—order’ kinetics and self-diffusion in the ‘triple-defect’ β-NiAl. The latter investigation demonstrated how diverse Monte Carlo techniques may be used to model the phenomena where equilibrium thermodynamics interplays and competes with kinetic effects.

Sign in / Sign up

Export Citation Format

Share Document