Topological structure and mechanics of glassy polymer networks

Soft Matter ◽  
2017 ◽  
Vol 13 (45) ◽  
pp. 8392-8401 ◽  
Author(s):  
Robert M. Elder ◽  
Timothy W. Sirk
Keyword(s):  
Network Architecture ◽  
Topological Structure ◽  
Glassy Polymer ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Coarse Grained ◽  
Graph Theoretic ◽  
Chain Level

The influence of chain-level network architecture (i.e., topology) on mechanics was explored for unentangled polymer networks using a blend of coarse-grained molecular simulations and graph-theoretic concepts.

Mechanics and nanovoid nucleation dynamics: effects of polar functionality in glassy polymer networks

Soft Matter ◽  
2018 ◽  
Vol 14 (44) ◽  
pp. 8895-8911 ◽  
Author(s):  
Robert M. Elder ◽  
Tyler R. Long ◽  
Erich D. Bain ◽  
Joseph L. Lenhart ◽  
Timothy W. Sirk
Keyword(s):  
Fracture Toughness ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Glassy Polymer ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
High Glass Transition Temperature

We use molecular simulations and experiments to rationalize the properties of a class of networks based on dicyclopentadiene (DCPD), a polymer with excellent fracture toughness and a high glass transition temperature (Tg), copolymerized with 5-norbornene-2-methanol (NBOH).

scholarly journals Introducing Memory in Coarse-Grained Molecular Simulations

2021 ◽  
Author(s):  
Viktor Klippenstein ◽  
Madhusmita Tripathy ◽  
Gerhard Jung ◽  
Friederike Schmid ◽  
Nico F. A. van der Vegt
Keyword(s):  
Molecular Simulations ◽  
Coarse Grained

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

scholarly journals How proteins open fusion pores: insights from molecular simulations

2020 ◽  
Author(s):  
H. Jelger Risselada ◽  
Helmut Grubmüller
Keyword(s):  
Free Energy ◽  
Fusion Proteins ◽  
Graphics Processing Units ◽  
Fusion Reaction ◽  
Molecular Simulations ◽  
Minimum Free Energy ◽  
Free Energy Calculations ◽  
Coarse Grained ◽  
Fusion Pore ◽  
Graphics Processing

AbstractFusion proteins can play a versatile and involved role during all stages of the fusion reaction. Their roles go far beyond forcing the opposing membranes into close proximity to drive stalk formation and fusion. Molecular simulations have played a central role in providing a molecular understanding of how fusion proteins actively overcome the free energy barriers of the fusion reaction up to the expansion of the fusion pore. Unexpectedly, molecular simulations have revealed a preference of the biological fusion reaction to proceed through asymmetric pathways resulting in the formation of, e.g., a stalk-hole complex, rim-pore, or vertex pore. Force-field based molecular simulations are now able to directly resolve the minimum free-energy path in protein-mediated fusion as well as quantifying the free energies of formed reaction intermediates. Ongoing developments in Graphics Processing Units (GPUs), free energy calculations, and coarse-grained force-fields will soon gain additional insights into the diverse roles of fusion proteins.

Correlation between morphology and anisotropic transport properties of diblock copolymers melts

Soft Matter ◽  
2019 ◽  
Vol 15 (5) ◽  
pp. 851-859 ◽  
Author(s):  
Mohammed Suliman Alshammasi ◽  
Fernando A. Escobedo
Keyword(s):  
Transport Properties ◽  
Diblock Copolymers ◽  
Molecular Simulations ◽  
Coarse Grained ◽  
Anisotropic Transport

Molecular simulations of coarse-grained diblock copolymers (DBP) were conducted to study the effect of segregation strength and morphology on transport properties.

scholarly journals Network Contractility during Cytokinesis—From Molecular to Global Views

Biomolecules ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 194 ◽  
Author(s):  
Joana Leite ◽  
Daniel Sampaio Osorio ◽  
Ana Filipa Sobral ◽  
Ana Marta Silva ◽  
Ana Xavier Carvalho
Keyword(s):  
Motor Activity ◽  
Network Architecture ◽  
Theoretical Models ◽  
Coarse Grained ◽  
Cell Cortex ◽  
Contractile Ring ◽  
Daughter Cells ◽  
Experimental Approaches ◽  
Global Understanding ◽  
Last Stage

Cytokinesis is the last stage of cell division, which partitions the mother cell into two daughter cells. It requires the assembly and constriction of a contractile ring that consists of a filamentous contractile network of actin and myosin. Network contractility depends on network architecture, level of connectivity and myosin motor activity, but how exactly is the contractile ring network organized or interconnected and how much it depends on motor activity remains unclear. Moreover, the contractile ring is not an isolated entity; rather, it is integrated into the surrounding cortex. Therefore, the mechanical properties of the cell cortex and cortical behaviors are expected to impact contractile ring functioning. Due to the complexity of the process, experimental approaches have been coupled to theoretical modeling in order to advance its global understanding. While earlier coarse-grained descriptions attempted to provide an integrated view of the process, recent models have mostly focused on understanding the behavior of an isolated contractile ring. Here we provide an overview of the organization and dynamics of the actomyosin network during cytokinesis and discuss existing theoretical models in light of cortical behaviors and experimental evidence from several systems. Our view on what is missing in current models and should be tested in the future is provided.

Interfacial fracture toughness between glassy polymer networks

2003 ◽  
Vol 41 (16) ◽  
pp. 1902-1908 ◽  
Author(s):  
U. Perez-Salas ◽  
R. M. Briber ◽  
M. H. Rafailovich ◽  
J. Sokolov
Keyword(s):  
Fracture Toughness ◽  
Glassy Polymer ◽  
Polymer Networks ◽  
Interfacial Fracture ◽  
Interfacial Fracture Toughness

Coarse-Grained Molecular Simulations to Investigate Asphaltenes at the Oil–Water Interface

2015 ◽  
Vol 29 (3) ◽  
pp. 1597-1609 ◽  
Author(s):  
Yosadara Ruiz-Morales ◽  
Oliver C. Mullins
Keyword(s):  
Molecular Simulations ◽  
Coarse Grained ◽  
Water Interface ◽  
Oil Water
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