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Reverse mapping method for complex polymer systems
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Conversion dependence of the structural units and the degree of branching of a hyperbranched polyester based on 4,4-bis-(4′-hydroxyphenyl)pentanoic acid determined by NMR spectroscopy
inferredcites →https://doi.org/10.1002/9780470191675.ch5openalex-snapshot
Coarse Grained‐to‐Atomistic Mapping Algorithm: A Tool for Multiscale Simulations
inferredcites →https://doi.org/10.1002/jcc.10307openalex-snapshot
Deriving effective mesoscale potentials from atomistic simulations
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P ACKMOL : A package for building initial configurations for molecular dynamics simulations
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Reconstruction of atomistic details from coarse‐grained structures
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A kinetic chain growth algorithm in coarse-grained simulations
inferredcites →https://doi.org/10.1007/978-0-230-37405-8_1openalex-snapshot
Introduction to algorithms
inferredcites →https://doi.org/10.1007/978-3-540-39895-0_3openalex-snapshot
Statistical Mechanics of Coarse-Graining
inferredcites →https://doi.org/10.1016/j.commatsci.2015.02.021openalex-snapshot
Multi-scale simulations for predicting material properties of a cross-linked polymer
inferredcites →https://doi.org/10.1016/j.commatsci.2015.04.032openalex-snapshot
A molecular dynamics study of water transport inside an epoxy polymer matrix
inferredcites →https://doi.org/10.1016/j.cpc.2012.12.004openalex-snapshot
ESPResSo++: A modern multiscale simulation package for soft matter systems
inferredcites →https://doi.org/10.1016/j.cpc.2014.01.018openalex-snapshot
H5MD: A structured, efficient, and portable file format for molecular data
inferredcites →https://doi.org/10.1016/j.cplett.2016.04.061openalex-snapshot
Fully atomistic molecular dynamics simulation of nanosilica-filled crosslinked polybutadiene
inferredcites →https://doi.org/10.1016/j.polymer.2004.08.009openalex-snapshot
Multi-scale modeling of polyimides
inferredcites →https://doi.org/10.1016/j.polymer.2006.06.025openalex-snapshot
Atomistic molecular modelling of crosslinked epoxy resin
inferredcites →https://doi.org/10.1016/j.polymer.2007.02.007openalex-snapshot
Material properties of the cross-linked epoxy resin compound predicted by molecular dynamics simulation
inferredcites →https://doi.org/10.1016/j.polymer.2011.09.019openalex-snapshot
The glass transition and thermoelastic behavior of epoxy-based nanocomposites: A molecular dynamics study
inferredcites →https://doi.org/10.1016/j.polymer.2016.01.040openalex-snapshot
Influence of cross-linking rate on the structure of hypercrosslinked networks: Multiscale computer simulation
inferredcites →https://doi.org/10.1016/j.progpolymsci.2003.12.002openalex-snapshot
Hyperbranched polymers: from synthesis to applications
inferredcites →https://doi.org/10.1016/j.softx.2015.06.001openalex-snapshot
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
inferredcites →https://doi.org/10.1021/acs.jctc.6b00595openalex-snapshot
Generic Adaptive Resolution Method for Reverse Mapping of Polymers from Coarse-Grained to Atomistic Descriptions
inferredcites →https://doi.org/10.1021/ct3000876openalex-snapshot
Efficient Algorithms for Langevin and DPD Dynamics
inferredcites →https://doi.org/10.1021/ct400617gopenalex-snapshot
Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models
inferredcites →https://doi.org/10.1021/ct900369wopenalex-snapshot
Versatile Object-Oriented Toolkit for Coarse-Graining Applications
inferredcites →https://doi.org/10.1021/ja00334a030openalex-snapshot
Optimized intermolecular potential functions for liquid hydrocarbons
inferredcites →https://doi.org/10.1021/ja9621760openalex-snapshot
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
inferredcites →https://doi.org/10.1021/jp107001eopenalex-snapshot
Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers
inferredcites →https://doi.org/10.1021/ma00008a056openalex-snapshot
Molecular dynamics simulation of an amorphous polymer under tension. 1. Phenomenology
inferredcites →https://doi.org/10.1021/ma00148a008openalex-snapshot
Nature of the water-epoxy interaction
inferredcites →https://doi.org/10.1021/ma070702+openalex-snapshot
Highly Cross-Linked Epoxy Resins: An Atomistic Molecular Dynamics Simulation Combined with a Mapping/Reverse Mapping Procedure
inferredcites →https://doi.org/10.1021/ma2005958openalex-snapshot
A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups
inferredcites →https://doi.org/10.1021/ma201390kopenalex-snapshot
Multiscale Simulation Study on the Curing Reaction and the Network Structure in a Typical Epoxy System
inferredcites →https://doi.org/10.1021/ma502220kopenalex-snapshot
Thermal Properties and Topology of Epoxy Networks: A Multiscale Simulation Methodology
inferredcites →https://doi.org/10.1021/ma801153eopenalex-snapshot
A Molecular Dynamics Study of Epoxy-Based Networks: Cross-Linking Procedure and Prediction of Molecular and Material Properties
inferredcites →https://doi.org/10.1039/b912027kopenalex-snapshot
Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back
inferredcites →https://doi.org/10.1039/c2fd20037fopenalex-snapshot
A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back
inferredcites →https://doi.org/10.1039/c4ra10271aopenalex-snapshot
A coarse-grained molecular dynamics – reactive Monte Carlo approach to simulate hyperbranched polycondensation
inferredcites →https://doi.org/10.1063/1.1379073openalex-snapshot
Preparation of bulk melt chain configurations of polycyclic polymers
inferredcites →https://doi.org/10.1063/1.448118openalex-snapshot
Molecular dynamics with coupling to an external bath
inferredcites →https://doi.org/10.1063/1.474784openalex-snapshot
Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
inferredcites →https://doi.org/10.1063/1.4869695openalex-snapshot
Hypercrosslinked polystyrene networks: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure
inferredcites →https://doi.org/10.1063/1.4916313openalex-snapshot
A parallel algorithm for step- and chain-growth polymerization in molecular dynamics
inferredcites →https://doi.org/10.1080/00268977300102101openalex-snapshot
Monte Carlo studies of the dielectric properties of water-like models
inferredcites →https://doi.org/10.1080/1539445x.2014.963873openalex-snapshot
Formation of the Interphase of a Cured Epoxy Resin Near a Metal Surface: Reactive Coarse-Grained Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1088/0965-0393/20/4/045018openalex-snapshot
Molecular modeling of crosslink distribution in epoxy polymers
inferredcites →https://doi.org/10.1098/rspa.1924.0082openalex-snapshot
On the determination of molecular fields. —II. From the equation of state of a gas
inferredcites →https://doi.org/10.1109/mcse.2007.53openalex-snapshot
IPython: A System for Interactive Scientific Computing
inferredcites →https://doi.org/10.1109/mcse.2007.55openalex-snapshot
Matplotlib: A 2D Graphics Environment
inferredcites →https://doi.org/10.5281/zenodo.594566openalex-snapshot
bakery-cg2at/bakery: bakery: reverse mapping tool v2.0
inferredcites →https://doi.org/10.5281/zenodo.817588openalex-snapshot
cgchemlab/chemlab: ChemLab: MD framework for simulating chemical reactions at coarse-grained level v1.0
inferredcites →https://doi.org/10.5281/zenodo.817758openalex-snapshot
bakery-cg2at/espressopp: Modified version of ESPResSo++ to run generic reverse mapping procedure
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/adts.201800102openalex-snapshot
A Parallel Multiscale Simulation Framework for Complex Polymerization: AB2‐Type Monomer Hyperbranched Polymerization as an Example
inferred← citeshttps://doi.org/10.1002/pol.20210737openalex-snapshot
Mechanisms of ion transport in lithium salt‐doped polymeric ionic liquid electrolytes at higher salt concentrations
inferred← citeshttps://doi.org/10.1016/j.cpc.2018.12.017openalex-snapshot
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01870openalex-snapshot
Physics-Informed Deep Learning Approach for Reintroducing Atomic Detail in Coarse-Grained Configurations of Multiple Poly(lactic acid) Stereoisomers
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c08731openalex-snapshot
Perspective: Advances, Challenges, and Insight for Predictive Coarse-Grained Models
inferred← citeshttps://doi.org/10.1021/acs.macromol.0c01444openalex-snapshot
Mechanisms of Ion Transport in Lithium Salt-Doped Polymeric Ionic Liquid Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.macromol.0c02467openalex-snapshot
Effects of Coarse-Graining on Molecular Simulations of Mechanical Properties of Glassy Polymers
inferred← citeshttps://doi.org/10.1021/acs.macromol.1c00025openalex-snapshot
A Multiscale Simulation Study of Influence of Morphology on Ion Transport in Block Copolymeric Ionic Liquids
inferred← citeshttps://doi.org/10.1021/acs.macromol.1c01969openalex-snapshot
Effects of Coarse-Graining on Molecular Simulation of Craze Formation in Polymer Glass
inferred← citeshttps://doi.org/10.1021/acs.macromol.3c01791openalex-snapshot
Conductivity and Transference Numbers in Lithium Salt-Doped Block Copolymeric Ionic Liquid Electrolytes
inferred← citeshttps://doi.org/10.1021/acsapm.5c01155openalex-snapshot
Effective Cross-Link Density as a Metric for Structure–Property Relationships in Complex Polymer Networks: Insights from Acrylic Melamine Systems
inferred← citeshttps://doi.org/10.1021/acsmacrolett.9b00478openalex-snapshot
Mechanisms of Ion Transport in Block Copolymeric Polymerized Ionic Liquids
inferred← citeshttps://doi.org/10.1063/5.0012320openalex-snapshot
Backmapping coarse-grained macromolecules: An efficient and versatile machine learning approach
inferred← citeshttps://doi.org/10.1063/5.0025728openalex-snapshot
Back-mapping augmented adaptive resolution simulation
inferred← citeshttps://doi.org/10.1063/5.0110322openalex-snapshot
Deep convolutional neural networks for generating atomistic configurations of multi-component macromolecules from coarse-grained models
inferred← citeshttps://doi.org/10.3390/membranes12090856openalex-snapshot
The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations
inferred← citeshttps://doi.org/10.3390/membranes12090857openalex-snapshot
Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review
inferred← citeshttps://doi.org/10.3390/membranes9080098openalex-snapshot
Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers
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