DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Perspective on coarse-graining, cognitive load, and materials simulation

Journal Article · · Computational Materials Science

Not Available

Sponsoring Organization:
USDOE
OSTI ID:
1783328
Journal Information:
Computational Materials Science, Journal Name: Computational Materials Science Journal Issue: C Vol. 171; ISSN 0927-0256
Publisher:
ElsevierCopyright Statement
Country of Publication:
Netherlands
Language:
English

References (94)

An improved force field (MM4) for saturated hydrocarbons journal April 1996
Consequences of erudite vernacular utilized irrespective of necessity: problems with using long words needlessly journal January 2006
Development and testing of a general amber force field journal January 2004
PACKMOL: A package for building initial configurations for molecular dynamics simulations journal October 2009
Molecular scale simulations on thermoset polymers: A review journal April 2014
Visual representations in science education: The influence of prior knowledge and cognitive load theory on instructional design principles journal January 2006
A Hierarchical, Component Based Approach to Screening Properties of Soft Matter book January 2016
The Role of Stereotype Threats in Undermining Girls’ and Women’s Performance and Interest in STEM Fields journal July 2011
VMD: Visual molecular dynamics journal February 1996
Force Fields for Protein Simulations book January 2003
Polarizable force fields journal April 2001
MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories journal October 2015
Integrating cognitive load theory and concepts of human–computer interaction journal November 2010
Multi-scale simulations for predicting material properties of a cross-linked polymer journal May 2015
Simple data and workflow management with the signac framework journal April 2018
PLUMED 2: New feathers for an old bird journal February 2014
Strong scaling of general-purpose molecular dynamics simulations on GPUs journal July 2015
General purpose molecular dynamics simulations fully implemented on graphics processing units journal May 2008
GPU-accelerated molecular modeling coming of age journal September 2010
Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics journal April 2013
Modeling chemical reactions in classical molecular dynamics simulations journal October 2017
Long-timescale simulation methods journal April 2005
Coarse-grained models of protein folding: toy models or predictive tools? journal February 2008
Long-timescale molecular dynamics simulations of protein structure and function journal April 2009
How Not To Drown in Data: A Guide for Biomaterial Engineers journal August 2017
Coarse-Grained Protein Models and Their Applications journal June 2016
Relating Molecular Morphology to Charge Mobility in Semicrystalline Conjugated Polymers journal February 2016
Simplified Models for Accelerated Structural Prediction of Conjugated Semiconducting Polymers journal November 2017
Quantitative Comparison of Atomistic Simulations with Experiment for a Cross-Linked Epoxy: A Specific Volume–Cooling Rate Analysis journal January 2018
Modeling and Simulations of Polymers: A Roadmap journal January 2019
Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT journal January 2019
Enhanced Computational Sampling of Perylene and Perylothiophene Packing with Rigid-Body Models journal January 2017
Charge Photogeneration in Organic Solar Cells journal November 2010
Versatile Object-Oriented Toolkit for Coarse-Graining Applications journal November 2009
Coarse-Grained Computer Simulations of Polymer/Fullerene Bulk Heterojunctions for Organic Photovoltaic Applications journal December 2009
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin journal March 1988
Markov State Models: From an Art to a Science journal February 2018
ReaxFF:  A Reactive Force Field for Hydrocarbons journal October 2001
Transferable Potentials for Phase Equilibria–United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers journal August 2012
Energetics of Electron–Hole Separation at P3HT/PCBM Heterojunctions journal June 2013
Improved Force Field for Molecular Modeling of Poly(3-hexylthiophene) journal August 2013
Molecular Modeling of Crystalline Alkylthiophene Oligomers and Polymers journal February 2010
COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds journal September 1998
Building Force Fields: An Automatic, Systematic, and Reproducible Approach journal May 2014
Highly Cross-Linked Epoxy Resins:  An Atomistic Molecular Dynamics Simulation Combined with a Mapping/Reverse Mapping Procedure journal October 2007
Multiscale Simulation Study on the Curing Reaction and the Network Structure in a Typical Epoxy System journal November 2011
All-Atom Molecular Dynamics Simulation of Temperature Effects on the Structural, Thermodynamic, and Packing Properties of the Pure Amorphous and Pure Crystalline Phases of Regioregular P3HT journal March 2013
Computationally Linking Molecular Features of Conjugated Polymers and Fullerene Derivatives to Bulk Heterojunction Morphology journal June 2013
Structural Factors That Affect the Performance of Organic Bulk Heterojunction Solar Cells journal July 2013
Phase Separation Process in Poly(ε-caprolactone)−Epoxy Blends journal August 1999
Ambient belonging: How stereotypical cues impact gender participation in computer science. journal January 2009
1,500 scientists lift the lid on reproducibility journal May 2016
Solar cells with one-day energy payback for the factories of the future journal January 2012
Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units journal January 2012
The future of organic photovoltaics journal January 2015
Multiscale molecular simulations of the nanoscale morphologies of P3HT:PCBM blends for bulk heterojunction organic photovoltaic cells journal January 2011
New insights into the dynamics and morphology of P3HT:PCBM active layers in bulk heterojunctions journal January 2013
Perspective on the Martini model journal January 2013
Developing understanding of organic photovoltaic devices: kinetic Monte Carlo models of geminate and non-geminate recombination, charge transport and charge extraction journal January 2013
Equation of State Calculations by Fast Computing Machines journal June 1953
Phase Transition for a Hard Sphere System journal November 1957
A coarse grain model for DNA journal February 2007
The relative entropy is fundamental to multiscale and inverse thermodynamic problems journal October 2008
Fitting coarse-grained distribution functions through an iterative force-matching method journal September 2013
Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion journal June 2014
The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution journal December 2015
SSAGES: Software Suite for Advanced General Ensemble Simulations journal January 2018
Modeling organic electronic materials: bridging length and time scales journal March 2017
Computationally connecting organic photovoltaic performance to atomistic arrangements and bulk morphology journal March 2017
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal December 2009
Machine learning and data science in soft materials engineering journal December 2017
Simulating charge transport in organic semiconductors and devices: a review journal December 2016
Relative entropy as a universal metric for multiscale errors journal June 2010
Dynamics of Collective Fluctuations and Brownian Motion in Polymer Melts journal July 1981
Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals journal April 1983
XSEDE: Accelerating Scientific Discovery journal September 2014
Community Organizations: Changing the Culture in Which Research Software Is Developed and Sustained journal March 2019
Simulations: The dark side journal January 2013
Comparison of systematic coarse-graining strategies for soluble conjugated polymers journal July 2016
Routine million-particle simulations of epoxy curing with dissipative particle dynamics journal May 2018
PythonSneks: An Open-Source, Instructionally-Designed Introductory Curriculum with Action-Design Research
  • Bart, Austin Cory; Sarver, Allie; Friend, Michael
  • SIGCSE '19: The 50th ACM Technical Symposium on Computer Science Education, Proceedings of the 50th ACM Technical Symposium on Computer Science Education https://doi.org/10.1145/3287324.3287428
conference February 2019
Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems journal May 2011
Mechanisms of Virus Assembly journal April 2015
Scientist Spotlight Homework Assignments Shift Students’ Stereotypes of Scientists and Enhance Science Identity in a Diverse Introductory Science Class journal September 2016
Software Carpentry: lessons learned journal January 2014
Open Source Software and the “Private-Collective” Innovation Model: Issues for Organization Science journal April 2003
Singularity: Scientific containers for mobility of compute journal May 2017
Testing for physical validity in molecular simulations journal September 2018
Data Carpentry: Workshops to Increase Data Literacy for Researchers journal February 2015
Provisional Selves: Experimenting with Image and Identity in Professional Adaptation journal December 1999
Binder 2.0 - Reproducible, interactive, sharable environments for science at scale conference January 2018
Best Practices for Foundations in Molecular Simulations [Article v1.0] journal January 2019
Optimization and Validation of Efficient Models for Predicting Polythiophene Self-Assembly journal November 2018
Tying Together Multiscale Calculations for Charge Transport in P3HT: Structural Descriptors, Morphology, and Tie-Chains journal December 2018

Related Subjects