Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble Monte Carlo. I. Polydispersed polymer systems

2006 ◽  
Vol 125 (16) ◽  
pp. 164905 ◽  
Author(s):  
Martin Lísal ◽  
John K. Brennan ◽  
William R. Smith
Keyword(s):  
Monte Carlo ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Mesoscale Simulation ◽  
Polymer Systems ◽  
Ensemble Monte Carlo ◽  
Polymer Reaction ◽  
Reaction Equilibrium

Simulation of Colloid-Polymer Systems using Dissipative Particle Dynamics

1999 ◽  
Vol 23 (1) ◽  
pp. 1-41 ◽  
Author(s):  
Jonathan B. Gibson ◽  
Kai Zhang ◽  
Ke Chen ◽  
Simon Chynoweth ◽  
Charles W. Manke
Keyword(s):  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Polymer Systems

scholarly journals Combining Dissipative Particle Dynamics and Monte Carlo Techniques

1998 ◽  
Vol 147 (2) ◽  
pp. 507-517 ◽  
Author(s):  
S.M. Willemsen ◽  
T.J.H. Vlugt ◽  
H.C.J. Hoefsloot ◽  
B. Smit
Keyword(s):  
Monte Carlo ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Monte Carlo Techniques

Mesoscale Simulation of Drug Molecules Distribution in the Matrix of Konjac Glucomannan (KGM) at Varying Drug Concentrations

2012 ◽  
Vol 501 ◽  
pp. 202-207 ◽  
Author(s):  
Lei Pang ◽  
Chi Zhang ◽  
Da Huan Liu ◽  
Chong Li Zhong ◽  
Xue Guang Luo ◽  
...  
Keyword(s):  
Drug Carrier ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Konjac Glucomannan ◽  
Spherical Particles ◽  
Mesoscale Simulation ◽  
Drug Molecules ◽  
Drug Concentrations ◽  
High Drug Concentration ◽  
The Matrix

Dissipative particle dynamics (DPD) is used in this work to simulate the distribution of carmustine (BCNU) molecules in konjac glucomannan (KGM) as potential drug carrier. It is shown from DPD simulation that the aggregated morphology of KGM differs at varying BCNU concentration levels. At 1 mol % of BCNU the phase aggregates as spherical particles, and at 5 mol% of BCNU, some BCNU molecules were partially uncovered by KGM molecules due to high drug concentration. However, even at higher concentration, most of the BCNU molecules are distributed in the inner area of the matrix, indicating that KGM interacts with BCNU well and it is a promising drug carrier for BCNU in water. DPD simulations may provide a powerful tool for designing drug delivery systems.

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