High Charge Density Coacervate Assembly via Hybrid Monte Carlo Single Chain in Mean Field Theory

2016 ◽  
Vol 49 (24) ◽  
pp. 9693-9705 ◽  
Author(s):  
Tyler K. Lytle ◽  
Mithun Radhakrishna ◽  
Charles E. Sing
Keyword(s):  
Field Theory ◽  
Monte Carlo ◽  
Charge Density ◽  
Mean Field Theory ◽  
Mean Field ◽  
Single Chain ◽  
Hybrid Monte Carlo ◽  
High Charge ◽  
High Charge Density

scholarly journals Single Chain Mean-Field Theory Study on Responsive Behavior of Semiflexible Polymer Brush

Materials ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 778
Author(s):  
Yingli Niu ◽  
Xiangyu Bu ◽  
Xinghua Zhang
Keyword(s):  
Field Theory ◽  
Message Passing Interface ◽  
Mean Field Theory ◽  
Mean Field ◽  
Algorithmic Complexity ◽  
Ensemble Average ◽  
Single Chain ◽  
Metropolis Monte Carlo ◽  
Rigid Rod ◽  
Chain Conformations

The application of single chain mean-field theory (SCMFT) on semiflexible chain brushes is reviewed. The worm-like chain (WLC) model is the best mode of semiflexible chain that can continuously recover to the rigid rod model and Gaussian chain (GC) model in rigid and flexible limits, respectively. Compared with the commonly used GC model, SCMFT is more applicable to the WLC model because the algorithmic complexity of the WLC model is much higher than that of the GC model in self-consistent field theory (SCFT). On the contrary, the algorithmic complexity of both models in SCMFT are comparable. In SCMFT, the ensemble average of quantities is obtained by sampling the conformations of a single chain or multi-chains in the external auxiliary field instead of solving the modified diffuse equation (MDE) in SCFT. The precision of this calculation is controlled by the number of bonds Nm used to discretize the chain contour length L and the number of conformations M used in the ensemble average. The latter factor can be well controlled by metropolis Monte Carlo simulation. This approach can be easily generalized to solve problems with complex boundary conditions or in high-dimensional systems, which were once nightmares when solving MDEs in SCFT. Moreover, the calculations in SCMFT mainly relate to the assemble averages of chain conformations, for which a portion of conformations can be performed parallel on different computing cores using a message-passing interface (MPI).

Electronic and magnetic properties of honeycomb transition metal monolayers: first-principles insights

2014 ◽  
Vol 16 (26) ◽  
pp. 13383-13389 ◽  
Author(s):  
Xinru Li ◽  
Ying Dai ◽  
Yandong Ma ◽  
Baibiao Huang
Keyword(s):  
Field Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Mean Field Theory ◽  
Mean Field ◽  
Electronic And Magnetic Properties ◽  
Dirac Systems

The electronic and magnetic properties of d-electron-based Dirac systems are studied by combining first-principles with mean field theory and Monte Carlo approaches.

Ferrimagnetic mixed Ising spin (7/2, 1/2) system: By Mean Field Theory, exact recursion relations and Monte Carlo method

2021 ◽  
pp. 413627
Author(s):  
G. Dimitri Ngantso ◽  
M. Karimou ◽  
A.L. Okana-Lomanga ◽  
A. Kadiri ◽  
R.A. Yessoufou ◽  
...  
Keyword(s):  
Field Theory ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Mean Field Theory ◽  
Mean Field ◽  
Recursion Relations ◽  
Ising Spin

Development of an Importance Sampling Single Chain Mean Field Theory for Polymer Adsorption onto a Flat Wall

2004 ◽  
Vol 37 (3) ◽  
pp. 1124-1133 ◽  
Author(s):  
Josep Bonet Avalos ◽  
Allan D. Mackie ◽  
Silvia Díez-Orrite
Keyword(s):  
Field Theory ◽  
Importance Sampling ◽  
Mean Field Theory ◽  
Mean Field ◽  
Polymer Adsorption ◽  
Single Chain ◽  
Flat Wall
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