Effect of Solvent Quality and Electrostatic Interactions on Size and Structure of Dendrimers. Brownian Dynamics Simulation and Mean-Field Theory

2004 ◽  
Vol 37 (8) ◽  
pp. 3049-3063 ◽  
Author(s):  
Sergey V. Lyulin ◽  
L. J. Evers ◽  
Paul van der Schoot ◽  
Anatolij A. Darinskii ◽  
Alexey V. Lyulin ◽  
...  
Keyword(s):  
Field Theory ◽  
Brownian Dynamics ◽  
Electrostatic Interactions ◽  
Mean Field Theory ◽  
Mean Field ◽  
Dynamics Simulation ◽  
Brownian Dynamics Simulation ◽  
Effect Of Solvent ◽  
Solvent Quality ◽  
Size And Structure

scholarly journals Modelling of particle-laden flow inside nanomaterials

2016 ◽  
Vol 472 (2192) ◽  
pp. 20160289 ◽  
Author(s):  
Yue Chan ◽  
Jonathan J. Wylie ◽  
Liang Xia ◽  
Yong Ren ◽  
Yung-Tsang Chen
Keyword(s):  
Field Theory ◽  
Hydrogen Storage ◽  
Molecular Layer ◽  
Mean Field Theory ◽  
Mean Field ◽  
Planck Equation ◽  
Dynamics Simulation ◽  
Graphene Sheets ◽  
Slow Velocity ◽  
Particle Laden Flow

In this paper, we demonstrate the usage of the Nernst–Planck equation in conjunction with mean-field theory to investigate particle-laden flow inside nanomaterials. Most theoretical studies in molecular encapsulation at the nanoscale do not take into account any macroscopic flow fields that are crucial in squeezing molecules into nanostructures. Here, a multi-scale idea is used to address this issue. The macroscopic transport of gas is described by the Nernst–Planck equation, whereas molecular interactions between gases and between the gas and the host material are described using a combination of molecular dynamics simulation and mean-field theory. In particular, we investigate flow-driven hydrogen storage inside doubly layered graphene sheets and graphene-oxide frameworks (GOFs). At room temperature and with slow velocity fields, we find that a single molecular layer is formed almost instantaneously on the inner surface of the graphene sheets, while molecular ligands between GOFs induce multi-layers. For higher velocities, multi-layers are also formed between graphene. For even larger velocities, the cavity of graphene is filled entirely with hydrogen, whereas for GOFs there exist two voids inside each periodic unit. The flow-driven hydrogen storage inside GOFs with various ligand densities is also investigated.

scholarly journals Dynamical Scaling and Phase Coexistence in Topologically-Constrained DNA Melting

2017 ◽  
Author(s):  
Y. A. G. Fosado ◽  
D. Michieletto ◽  
D. Marenduzzo
Keyword(s):  
Field Theory ◽  
Single Molecule ◽  
Brownian Dynamics ◽  
Large Scale ◽  
Scaling Law ◽  
Mean Field Theory ◽  
Mean Field ◽  
Phase Coexistence ◽  
Single Molecule Level ◽  
Dynamical Scaling

There is a long-standing experimental observation that the melting of topologically constrained DNA, such as circular-closed plasmids, is less abrupt than that of linear molecules. This finding points to an important role of topology in the physics of DNA denaturation, which is however poorly understood. Here, we shed light on this issue by combining large-scale Brownian Dynamics simulations with an analytically solvable phenomenological Landau mean field theory. We find that the competition between melting and supercoiling leads to phase coexistence of denatured and intact phases at the single molecule level. This coexistence occurs in a wide temperature range, thereby accounting for the broadening of the transition. Finally, our simulations show an intriguing topology-dependent scaling law governing the growth of denaturation bubbles in supercoiled plasmids, which can be understood within the proposed mean field theory.

Mean field theory of n-layer unbinding

1993 ◽  
Vol 3 (3) ◽  
pp. 385-393 ◽  
Author(s):  
W. Helfrich
Keyword(s):  
Field Theory ◽  
Mean Field Theory ◽  
Mean Field

scholarly journals Evidence of exactness of the mean-field theory in the nonextensive regime of long-range classical spin models

2000 ◽  
Vol 61 (17) ◽  
pp. 11521-11528 ◽  
Author(s):  
Sergio A. Cannas ◽  
A. C. N. de Magalhães ◽  
Francisco A. Tamarit
Keyword(s):  
Field Theory ◽  
Long Range ◽  
Mean Field Theory ◽  
Mean Field ◽  
Spin Models ◽  
Classical Spin ◽  
The Mean ◽  
Classical Spin Models
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