HTPolyNet: A general system generator for all-atom molecular simulations of amorphous crosslinked polymers

Huang, Ming; Abrams, Cameron F.

doi:10.1016/j.softx.2022.101303

Cited by 3 publications

(1 citation statement)

References 38 publications

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“…This limitation becomes particularly evident when considering the absence of an integrated polymer template database in the current modeler software . Assemble! CHARMM-GUI Polymer Builder, pyPolyBuilder, and HTPolyNet are polymer maker tools that can be utilized to generate structures of homopolymers and copolymers, albeit with limitations on certain forms, such as grafted, star, cyclic, and others. Moreover, some tools impose input restrictions and fixed monomer options that can be used, like CHARMM-GUI, m2p, and Polyply .…”

Section: Introductionmentioning

confidence: 99%

From Linear to Nets: Multiconfiguration Polymer Structure Generation with PolyFlin

Umar,

Limpikirati,

Luckanagul

2023

J. Chem. Inf. Model.

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Molecular modeling and simulations are essential tools in polymer science and engineering, enabling researchers to predict and understand the properties of macromolecules, including their structure, dynamics, thermodynamics, and overall material characteristics. However, one of the key challenges in polymer simulation and modeling lies in the initial topology design, as existing programs often lack the capability to generate all types of polymer forms. In this study, we present PolyFlin, a powerful Python module that addresses this limitation by allowing the generation of a wide range of polymer structures, from simple homopolymers to complex copolymers, including grafts, cyclic, star, dendrimers, and nets. PolyFlin offers a versatile and efficient tool for exploring and creating diverse polymer architectures, facilitating advancements in various fields that require precise polymer modeling and simulation.

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Section: Introductionmentioning

confidence: 99%

From Linear to Nets: Multiconfiguration Polymer Structure Generation with PolyFlin

Umar,

Limpikirati,

Luckanagul

2023

J. Chem. Inf. Model.

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Fast and Efficient Fabrication of Functional Electronic Devices through Grayscale Digital Light Processing 3D Printing

Gholami,

Yue,

et al. 2024

Advanced Materials

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Fabricating polymeric composites with desirable characteristics for electronic applications is a complex and costly process. Digital light processing (DLP) 3D printing emerges as a promising technique for manufacturing intricate structures. In this study, polymeric samples are fabricated with a conductivity difference exceeding three orders of magnitude in various portions of a part by employing grayscale DLP (g‐DLP) single‐vat single‐cure 3D printing deliberate resin design. This is realized through the manipulation of light intensity during the curing process. Specifically, the rational resin design with added lithium ions results in the polymer cured under the maximum UV‐light intensity exhibiting higher electrical resistance. Conversely, sections that are only partially cured retains uncured monomers, serving as a medium that facilitates ion mobility, consequently leading to higher conductivity. The versatility of g‐DLP allows precise control of light intensity in different regions during the printing process. This characteristic opens up possibilities for applications, notably the low‐cost, facile, and rapid production of complex electrical circuits and sensors. The utilization of this technique makes it feasible to fabricate materials with tailored conductivity and functionality, providing an innovative pathway to advance the accelerated and facile creation of sophisticated electronic devices.

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Geometry-based cross-linking algorithm for modeling resorcinol resins through united-atom molecular dynamics simulations

Izumi,

Shudo,

Hagita

et al. 2024

Polymer

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HTPolyNet: A general system generator for all-atom molecular simulations of amorphous crosslinked polymers

Cited by 3 publications

References 38 publications

From Linear to Nets: Multiconfiguration Polymer Structure Generation with PolyFlin

From Linear to Nets: Multiconfiguration Polymer Structure Generation with PolyFlin

Fast and Efficient Fabrication of Functional Electronic Devices through Grayscale Digital Light Processing 3D Printing

Geometry-based cross-linking algorithm for modeling resorcinol resins through united-atom molecular dynamics simulations

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