Comparison among multi-chain models for entangled polymer dynamics

Soft Matter ◽  
2018 ◽  
Vol 14 (29) ◽  
pp. 5986-5994 ◽  
Author(s):  
Yuichi Masubuchi ◽  
Takashi Uneyama
Keyword(s):  
Dynamic Properties ◽  
Polymer Dynamics ◽  
Coarse Grained ◽  
Cross Correlations ◽  
Entangled Polymer

Three different coarse-grained models for entangled polymer dynamics have been compared in detail for static and dynamic properties. In spite of the plausible compatibilities for the diffusion, modulus and chain dimension, significant discrepancies are found for the inter-chain cross-correlations.

Transfer learning of memory kernels for transferable coarse-graining of polymer dynamics

Soft Matter ◽  
2021 ◽  
Author(s):  
Zhan Ma ◽  
Shu Wang ◽  
Minhee Kim ◽  
Kaibo Liu ◽  
Chun-Long Chen ◽  
...  
Keyword(s):  
Transfer Learning ◽  
Dynamic Properties ◽  
Coarse Graining ◽  
Polymer Dynamics ◽  
Coarse Grained ◽  
Atomistic Systems

The present work concerns the transferability of coarse-grained (CG) modeling in reproducing the dynamic properties of the reference atomistic systems across a range of parameters. In particular, we focus on...

A new spectral coarse-graining algorithm based on K-means clustering in complex networks

2019 ◽  
Vol 33 (01) ◽  
pp. 1850421 ◽  
Author(s):  
Lang Zeng ◽  
Zhen Jia ◽  
Yingying Wang
Keyword(s):  
Complex Networks ◽  
Large Scale ◽  
Dynamic Properties ◽  
Coarse Graining ◽  
Kuramoto Model ◽  
Coarse Grained ◽  
Original Network ◽  
Topological Information ◽  
Real World Applications ◽  
Large Scale Networks

Coarse-graining of complex networks is one of the important algorithms to study large-scale networks, which is committed to reducing the size of networks while preserving some topological information or dynamic properties of the original networks. Spectral coarse-graining (SCG) is one of the typical coarse-graining algorithms, which can keep the synchronization ability of the original network well. However, the calculation of SCG is large, which limits its real-world applications. And it is difficult to accurately control the scale of the coarse-grained network. In this paper, a new SCG algorithm based on K-means clustering (KCSCG) is proposed, which cannot only reduce the amount of calculation, but also accurately control the size of coarse-grained network. At the same time, KCSCG algorithm has better effect in keeping the network synchronization ability than SCG algorithm. A large number of numerical simulations and Kuramoto-model example on several typical networks verify the feasibility and effectiveness of the proposed algorithm.

scholarly journals Spatial correlations of entangled polymer dynamics

2021 ◽  
Vol 104 (2) ◽  
Author(s):  
Jihong Ma ◽  
Jan-Michael Y. Carrillo ◽  
Changwoo Do ◽  
Wei-Ren Chen ◽  
Péter Falus ◽  
...  
Keyword(s):  
Polymer Dynamics ◽  
Spatial Correlations ◽  
Entangled Polymer

scholarly journals Low-amplitude dynamic tests of fine gravel in a resonant column

2019 ◽  
Vol 97 ◽  
pp. 04024
Author(s):  
Zaven Ter-Martirosyan ◽  
Evgeny Sobolev ◽  
George Anzhelo
Keyword(s):  
Mechanical Properties ◽  
Dynamic Properties ◽  
Sample Volume ◽  
Coarse Grained ◽  
Software Systems ◽  
Resonant Column ◽  
Dynamic Effects ◽  
Laboratory Equipment ◽  
Aggregate Fractions ◽  
Sample Assembly

Construction of industrial and civil buildings, taking into account the dynamic effects on the foundations, requires special experiments on the mechanical properties of soils. This article presents the results of studying the dynamic properties of coarse gravelly soils using the resonant column method. These studies are relevant, since the determination of the dynamic properties of coarse-grained soils under laboratory conditions is associated with a restriction on the size of the fractions in the sample volume. This circumstance leads to the fact that at the moment most of the laboratory tests of the dynamic properties of coarse-grained soils are performed on smaller aggregate fractions, which, in general, significantly reduces the resulting mechanical properties of soils. It does not reflect the real operation of the foundation of buildings during dynamic effects. This paper presents a description of the available laboratory equipment, the sequence of preparation of samples of coarse grained crushed stone soil and sample assembly in the working chamber of the installation. The article contains the main graphs characterizing the change in shear modulus and damping coefficient depending on shear deformations. It is noted that the results obtained are particularly relevant for modeling the dynamic effects of natural and man-made character on the foundations of industrial and civil buildings, the bases of which are composed of coarse-grained soils. Dynamic parameters considered in this paper, can and must be used in numerical calculations by finite element method with the use of modern groundwater models in geotechnical software systems.

scholarly journals Energy renormalization for coarse-graining polymers having different segmental structures

2019 ◽  
Vol 5 (4) ◽  
pp. eaav4683 ◽  
Author(s):  
Wenjie Xia ◽  
Nitin K. Hansoge ◽  
Wen-Sheng Xu ◽  
Frederick R. Phelan ◽  
Sinan Keten ◽  
...  
Keyword(s):  
Dynamic Properties ◽  
Interaction Strength ◽  
Configurational Entropy ◽  
Coarse Graining ◽  
Soft Materials ◽  
Polymer Materials ◽  
Coarse Grained ◽  
Art Form ◽  
Polymer Models ◽  
Energy Renormalization

Multiscale coarse-grained (CG) modeling of soft materials, such as polymers, is currently an art form because CG models normally have significantly altered dynamics and thermodynamic properties compared to their atomistic counterparts. We address this problem by exploiting concepts derived from the generalized entropy theory (GET), emphasizing the central role of configurational entropy sc in the dynamics of complex fluids. Our energy renormalization (ER) method involves varying the cohesive interaction strength in the CG models in such a way that dynamic properties related to sc are preserved. We test this ER method by applying it to coarse-graining polymer melts (i.e., polybutadiene, polystyrene, and polycarbonate), representing polymer materials having a relatively low, intermediate, and high degree of glass “fragility”. We find that the ER method allows the dynamics of the atomistic polymer models to be faithfully described to a good approximation by CG models over a wide temperature range.

Extraction algorithm for optimal coarse-grained networks on complex networks

2019 ◽  
Vol 30 (11) ◽  
pp. 1950081
Author(s):  
Lang Zeng ◽  
Zhen Jia ◽  
Yingying Wang
Keyword(s):  
Complex Networks ◽  
Network Science ◽  
Dynamic Properties ◽  
Coarse Graining ◽  
Kuramoto Model ◽  
Coarse Grained ◽  
Urgent Problem ◽  
Original Network ◽  
Topological Information ◽  
Extraction Algorithm

Coarse-graining of complex networks is a hot topic in network science. Coarse-grained networks are required to preserve the topological information or dynamic properties of the original network. Some effective coarse-graining methods have been proposed, while an urgent problem is how to obtain coarse-grained network with optimal scale. In this paper, we propose an extraction algorithm (EA) for optimal coarse-grained networks. Numerical simulation for EA on four kinds of networks and performing Kuramoto model on optimal coarse-grained networks, we find our algorithm can effectively obtain the optimal coarse-grained network.

Data-driven coarse-grained modeling of polymers in solution with structural and dynamic properties conserved

Soft Matter ◽  
2020 ◽  
Vol 16 (36) ◽  
pp. 8330-8344
Author(s):  
Shu Wang ◽  
Zhan Ma ◽  
Wenxiao Pan
Keyword(s):  
Structural Properties ◽  
Dynamic Properties ◽  
Data Driven ◽  
Coarse Grained ◽  
System P

We present data-driven coarse-grained (CG) modeling for polymers in solution, which conserves the dynamic as well as structural properties of the underlying atomistic system.

scholarly journals The Longitudinal Superdiffusive Motion of Block Copolymer in a Tight Nanopore

Polymers ◽  
2020 ◽  
Vol 12 (12) ◽  
pp. 2931
Author(s):  
Waldemar Nowicki
Keyword(s):  
Dynamic Properties ◽  
Polymer Chains ◽  
Coarse Grained ◽  
Free Energy Barrier ◽  
Ballistic Motion ◽  
The Monte Carlo Method ◽  
Long Time ◽  
The Mean ◽  
Confined Environment ◽  
Unidirectional Motion

The structure and dynamic properties of polymer chains in a confined environment were studied by means of the Monte Carlo method. The studied chains were represented by coarse-grained models and embedded into a simple 3D cubic lattice. The chains stood for two-block linear copolymers of different energy of bead–bead interactions. Their behavior was studied in a nanotube formed by four impenetrable surfaces. The long-time unidirectional motion of the chain in the tight nanopore was found to be correlated with the orientation of both parts of the copolymer along the length of the nanopore. A possible mechanism of the anomalous diffusion was proposed on the basis of thermodynamics of the system, more precisely on the free energy barrier of the swapping of positions of both parts of the chain and the impulse of temporary forces induced by variation of the chain conformation. The mean bead and the mass center autocorrelation functions were examined. While the former function behaves classically, the latter indicates the period of time of superdiffusive motion similar to the ballistic motion with the autocorrelation function scaling with the exponent t5/3. A distribution of periods of time of chain diffusion between swapping events was found and discussed. The influence of the nanotube width and the chain length on the polymer diffusivity was studied.

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