Phase separation in binary mixtures containing polymers: A quantitative comparison of single-chain-in-mean-field simulations and computer simulations of the corresponding multichain systems

2005 ◽  
Vol 43 (8) ◽  
pp. 934-958 ◽  
Author(s):  
Marcus Müller ◽  
Grant D. Smith
Keyword(s):  
Phase Separation ◽  
Binary Mixtures ◽  
Computer Simulations ◽  
Mean Field ◽  
Quantitative Comparison ◽  
Single Chain

scholarly journals Advances in the Multi-Orthogonal Folding of Single Polymer Chains into Single-Chain Nanoparticles

Polymers ◽  
2021 ◽  
Vol 13 (2) ◽  
pp. 293
Author(s):  
Agustín Blazquez-Martín ◽  
Ester Verde-Sesto ◽  
Angel J. Moreno ◽  
Arantxa Arbe ◽  
Juan Colmenero ◽  
...  
Keyword(s):  
Computer Simulations ◽  
Chemical Species ◽  
Synthetic Polymers ◽  
Review Article ◽  
Polymer Chains ◽  
Single Chain ◽  
High Dilution ◽  
Covalent Bonds ◽  
Covalent Interactions ◽  
Individual Polymer

The folding of certain proteins (e.g., enzymes) into perfectly defined 3D conformations via multi-orthogonal interactions is critical to their function. Concerning synthetic polymers chains, the “folding” of individual polymer chains at high dilution via intra-chain interactions leads to so-called single-chain nanoparticles (SCNPs). This review article describes the advances carried out in recent years in the folding of single polymer chains into discrete SCNPs via multi-orthogonal interactions using different reactive chemical species where intra-chain bonding only occurs between groups of the same species. First, we summarize results from computer simulations of multi-orthogonally folded SCNPs. Next, we comprehensively review multi-orthogonally folded SCNPs synthesized via either non-covalent bonds or covalent interactions. Finally, we conclude by summarizing recent research about multi-orthogonally folded SCNPs prepared through both reversible (dynamic) and permanent bonds.

Phase separation of binary mixtures induced by soft centrifugal fields

2021 ◽  
Author(s):  
Thomas Zemb ◽  
Rose Rosenberg ◽  
Stjepan Marčelja ◽  
Dirk Haffke ◽  
Jean-François Dufrêche ◽  
...  
Keyword(s):  
Phase Separation ◽  
Critical Point ◽  
Binary Mixtures ◽  
Liquid Mixture ◽  
Model System ◽  
Binary Liquid Mixture ◽  
Miscibility Gap ◽  
Critical Fluctuations ◽  
Binary Liquid

We use the model system ethanol–dodecane to demonstrate that giant critical fluctuations induced by easily accessible weak centrifugal fields as low as 2000g can be observed above the miscibility gap even far from the critical point of a binary liquid mixture.

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).

scholarly journals Universality class of the motility-induced critical point in large scale off-lattice simulations of active particles.

Soft Matter ◽  
2021 ◽  
Author(s):  
Claudio Maggi ◽  
Matteo Paoluzzi ◽  
Andrea Crisanti ◽  
Emanuela Zaccarelli ◽  
Nicoletta Gnan
Keyword(s):  
Phase Separation ◽  
Critical Point ◽  
Computer Simulations ◽  
Large Scale ◽  
Universality Class ◽  
Critical Behaviour ◽  
Two Dimensional ◽  
Dimensional Model ◽  
Active Particles ◽  
Two Dimensional Model

We perform large-scale computer simulations of an off-lattice two-dimensional model of active particles undergoing a motility-induced phase separation (MIPS) to investigate the systems critical behaviour close to the critical point...

scholarly journals Low-temperature dielectric anomaly arising from electronic phase separation at the Mott insulator-metal transition

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
A. Pustogow ◽  
R. Rösslhuber ◽  
Y. Tan ◽  
E. Uykur ◽  
A. Böhme ◽  
...  
Keyword(s):  
Phase Separation ◽  
Mean Field Theory ◽  
Mean Field ◽  
Coulomb Repulsion ◽  
Mott Insulator ◽  
Electronic Phase Separation ◽  
First Order Phase Transition ◽  
Electronic Phase ◽  
Insulator Metal Transition ◽  
First Order Phase

AbstractCoulomb repulsion among conduction electrons in solids hinders their motion and leads to a rise in resistivity. A regime of electronic phase separation is expected at the first-order phase transition between a correlated metal and a paramagnetic Mott insulator, but remains unexplored experimentally as well as theoretically nearby T = 0. We approach this issue by assessing the complex permittivity via dielectric spectroscopy, which provides vivid mapping of the Mott transition and deep insight into its microscopic nature. Our experiments utilizing both physical pressure and chemical substitution consistently reveal a strong enhancement of the quasi-static dielectric constant ε1 when correlations are tuned through the critical value. All experimental trends are captured by dynamical mean-field theory of the single-band Hubbard model supplemented by percolation theory. Our findings suggest a similar ’dielectric catastrophe’ in many other correlated materials and explain previous observations that were assigned to multiferroicity or ferroelectricity.

Computer Simulation of an Synthetic Ultraviolet Absorbent in the Interface of DMB and DMF

2010 ◽  
Vol 146-147 ◽  
pp. 966-971
Author(s):  
Qi Hua Jiang ◽  
Hai Dong Zhang ◽  
Bin Xiang ◽  
Hai Yun He ◽  
Ping Deng
Keyword(s):  
Computer Simulation ◽  
Computer Simulations ◽  
Density Functional ◽  
Density Functional Method ◽  
Mean Field ◽  
Functional Method ◽  
Dynamic Density ◽  
Interface Phase ◽  
Simulation Results

This work studies the aggregation of an synthetic ultraviolet absorbent, named 2-hydroxy-4-perfluoroheptanoate-benzophenone (HPFHBP), in the interface between two solvents which can not completely dissolve each other. The aggregation is studied by computer simulations based on a dynamic density functional method and mean-field interactions, which are implemented in the MesoDyn module and Blend module of Material Studios. The simulation results show that the synthetic ultraviolet absorbent diffuse to the interface phase and the concentration in the interface phase is greater than it in the solvents phase.

Single-chain-in-mean-field simulations of weak polyelectrolyte brushes

2016 ◽  
Vol 145 (22) ◽  
pp. 224902 ◽  
Author(s):  
F. Léonforte ◽  
U. Welling ◽  
M. Müller
Keyword(s):  
Mean Field ◽  
Single Chain ◽  
Polyelectrolyte Brushes
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