Computational Reverse-Engineering Analysis for Scattering Experiments (CREASE) with Machine Learning

Heil, Christian M.; Patil, Anvay; Dhinojwala, Ali; Jayaraman, Arthi

doi:10.1021/acscentsci.2c00382

Computational Reverse-Engineering Analysis for Scattering Experiments (CREASE) with Machine Learning

Journal Article · 01 July 2022 · ACS Central Sci.

DOI:https://doi.org/10.1021/acscentsci.2c00382· OSTI ID:1900702

Heil, Christian M.; Patil, Anvay; Dhinojwala, Ali; Jayaraman, Arthi

Research Organization:: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)

Sponsoring Organization:: DOE - Office Of Science; U.S. AIR FORCE- OFFICE OF SCIENTIFIC RESEARCH

DOE Contract Number:: NONE;

OSTI ID:: 1900702

Journal Information:: ACS Central Sci., Journal Name: ACS Central Sci. Journal Issue: (7) Vol. 8

Country of Publication:: United States

Language:: ENGLISH

References (53)

Nanoparticle Arrays on Surfaces for Electronic, Optical, and Sensor Applications Shipway, Andrew N.; Katz, Eugenii; Willner, Itamar ChemPhysChem, Vol. 1, Issue 1 https://doi.org/10.1002/1439-7641(20000804)1:1<18::AID-CPHC18>3.0.CO;2-L	journal	August 2000
Analysis of Polymer Colloids by Small-Angle X-Ray and Neutron Scattering: Contrast Variation Ballauff, Matthias Advanced Engineering Materials, Vol. 13, Issue 8 https://doi.org/10.1002/adem.201000303	journal	January 2011
Nanoparticle Characterization: What to Measure? Modena, Mario M.; Rühle, Bastian; Burg, Thomas P. Advanced Materials https://doi.org/10.1002/adma.201901556	journal	May 2019
Structural Color Production in Melanin‐Based Disordered Colloidal Nanoparticle Assemblies in Spherical Confinement Patil, Anvay; Heil, Christian M.; Vanthournout, Bram Advanced Optical Materials, Vol. 10, Issue 5 https://doi.org/10.1002/adom.202102162	journal	December 2021
Zerstreuung von Röntgenstrahlen Debye, P. Annalen der Physik, Vol. 351, Issue 6 https://doi.org/10.1002/andp.19153510606	journal	January 1915
A Versatile Bottom-up Assembly Approach to Colloidal Spheres from Nanocrystals Bai, Feng; Wang, Dingsheng; Huo, Ziyang Angewandte Chemie, Vol. 119, Issue 35 https://doi.org/10.1002/ange.200701355	journal	September 2007
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Small-angle neutron scattering studies on binary mixtures of polystyrene and perfluorinated particles Ottewill, R. H.; Rennie, A. R.; Johnson, G. D. W. Advances in Colloid and Interface Science, Vol. 100-102 https://doi.org/10.1016/S0001-8686(02)00077-5	journal	February 2003
Colloidal self-assembly at an interface McGorty, Ryan; Fung, Jerome; Kaz, David Materials Today, Vol. 13, Issue 6 https://doi.org/10.1016/S1369-7021(10)70107-3	journal	June 2010
Stöber silica particles as basis for redox modifications: Particle shape, size, polydispersity, and porosity Plumeré, Nicolas; Ruff, Adrian; Speiser, Bernd Journal of Colloid and Interface Science, Vol. 368, Issue 1 https://doi.org/10.1016/j.jcis.2011.10.070	journal	February 2012
Large-scale reverse Monte Carlo analysis for the morphologies of silica nanoparticles in end-modified rubbers based on ultra-small-angle X-ray scattering data Hagita, Katsumi; Tominaga, Tetsuo; Sone, Takuo Polymer, Vol. 135 https://doi.org/10.1016/j.polymer.2017.12.018	journal	January 2018
Gadolinium Doping Enhances the Photoacoustic Signal of Synthetic Melanin Nanoparticles: A Dual Modality Contrast Agent for Stem Cell Imaging Lemaster, Jeanne E.; Wang, Zhao; Hariri, Ali Chemistry of Materials, Vol. 31, Issue 1 https://doi.org/10.1021/acs.chemmater.8b04333	journal	December 2018
Small Angle X-ray Scattering for Nanoparticle Research Li, Tao; Senesi, Andrew J.; Lee, Byeongdu Chemical Reviews, Vol. 116, Issue 18 https://doi.org/10.1021/acs.chemrev.5b00690	journal	April 2016
Self-Assembly of Colloidal Nanocrystals: From Intricate Structures to Functional Materials Boles, Michael A.; Engel, Michael; Talapin, Dmitri V. Chemical Reviews, Vol. 116, Issue 18 https://doi.org/10.1021/acs.chemrev.6b00196	journal	August 2016
Structural Color Tuning: Mixing Melanin-Like Particles with Different Diameters to Create Neutral Colors Kawamura, Ayaka; Kohri, Michinari; Yoshioka, Shinya Langmuir, Vol. 33, Issue 15 https://doi.org/10.1021/acs.langmuir.7b00707	journal	April 2017
Stratification in Drying Films Containing Bidisperse Mixtures of Nanoparticles Tang, Yanfei; Grest, Gary S.; Cheng, Shengfeng Langmuir, Vol. 34, Issue 24 https://doi.org/10.1021/acs.langmuir.8b01334	journal	May 2018
Hierarchical Self-Assembly of Poly( d -glucose carbonate) Amphiphilic Block Copolymers in Mixed Solvents Lee, Jee Young; Song, Yue; Wessels, Michiel G. Macromolecules, Vol. 53, Issue 19 https://doi.org/10.1021/acs.macromol.0c01575	journal	September 2020
Computational Reverse-Engineering Analysis of Scattering Experiments (CREASE) on Amphiphilic Block Polymer Solutions: Cylindrical and Fibrillar Assembly Wessels, Michiel G.; Jayaraman, Arthi Macromolecules, Vol. 54, Issue 2 https://doi.org/10.1021/acs.macromol.0c02265	journal	January 2021
Printing a Wide Gamut of Saturated Structural Colors Using Binary Mixtures, With Applications in Anticounterfeiting Echeverri, Mario; Patil, Anvay; Hu, Ziying ACS Applied Materials & Interfaces, Vol. 12, Issue 17 https://doi.org/10.1021/acsami.0c01449	journal	March 2020
Computational Reverse-Engineering Analysis for Scattering Experiments of Assembled Binary Mixture of Nanoparticles Heil, Christian M.; Jayaraman, Arthi ACS Materials Au, Vol. 1, Issue 2 https://doi.org/10.1021/acsmaterialsau.1c00015	journal	August 2021
Segregation in Drying Binary Colloidal Droplets Liu, Wendong; Midya, Jiarul; Kappl, Michael ACS Nano, Vol. 13, Issue 5 https://doi.org/10.1021/acsnano.9b00459	journal	March 2019
Machine Learning Enhanced Computational Reverse Engineering Analysis for Scattering Experiments (CREASE) to Determine Structures in Amphiphilic Polymer Solutions Wessels, Michiel G.; Jayaraman, Arthi ACS Polymers Au, Vol. 1, Issue 3 https://doi.org/10.1021/acspolymersau.1c00015	journal	July 2021
Self-Organization of Bidisperse Colloids in Water Droplets Cho, Young-Sang; Yi, Gi-Ra; Lim, Jong-Min Journal of the American Chemical Society, Vol. 127, Issue 45 https://doi.org/10.1021/ja0550632	journal	October 2005
Computational Reverse-Engineering Analysis for Scattering Experiments on Amphiphilic Block Polymer Solutions Beltran-Villegas, Daniel J.; Wessels, Michiel G.; Lee, Jee Young Journal of the American Chemical Society, Vol. 141, Issue 37 https://doi.org/10.1021/jacs.9b08028	journal	September 2019
Computational Reverse Engineering Analysis for Scattering Experiments (CREASE) on Vesicles Assembled from Amphiphilic Macromolecular Solutions Ye, Ziyu; Wu, Zijie; Jayaraman, Arthi JACS Au, Vol. 1, Issue 11 https://doi.org/10.1021/jacsau.1c00305	journal	September 2021
Hard-sphere colloidal silica dispersions. The structure factor determined with SANS De Kruif, C. G.; Briels, W. J.; May, R. P. Langmuir, Vol. 4, Issue 3 https://doi.org/10.1021/la00081a029	journal	May 1988
Simultaneous Monte Carlo Determination of Particle Size Distribution and Pair-Correlation Function of Spherical Colloids from a Diffraction Experiment Tóth, Gergely Langmuir, Vol. 15, Issue 20 https://doi.org/10.1021/la9901534	journal	August 1999
Directed Self-Assembly of Nanoparticles Grzelczak, Marek; Vermant, Jan; Furst, Eric M. ACS Nano, Vol. 4, Issue 7 https://doi.org/10.1021/nn100869j	journal	June 2010
Molecular-based design and emerging applications of nanoporous carbon spheres Liu, Jian; Wickramaratne, Nilantha P.; Qiao, Shi Zhang Nature Materials, Vol. 14, Issue 8 https://doi.org/10.1038/nmat4317	journal	July 2015
Quantitative 3D determination of self-assembled structures on nanoparticles using small angle neutron scattering Luo, Zhi; Marson, Domenico; Ong, Quy K. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-03699-7	journal	April 2018
Structure of interacting aggregates of silicananoparticles in a polymer matrix: small-angle scattering and reverse Monte Carlo simulations Oberdisse, Julian; Hine, Peter; Pyckhout-Hintzen, Wim Soft Matter, Vol. 3, Issue 4 https://doi.org/10.1039/B614957J	journal	January 2007
Controllable synthesis of functional nanoparticles by microfluidic platforms for biomedical applications – a review Ma, Junping; Lee, Simon Ming-Yuen; Yi, Changqing Lab on a Chip, Vol. 17, Issue 2 https://doi.org/10.1039/C6LC01049K	journal	January 2017
Characterization techniques for nanoparticles: comparison and complementarity upon studying nanoparticle properties Mourdikoudis, Stefanos; Pallares, Roger M.; Thanh, Nguyen T. K. Nanoscale, Vol. 10, Issue 27 https://doi.org/10.1039/C8NR02278J	journal	January 2018
A critical and quantitative review of the stratification of particles during the drying of colloidal films Schulz, M.; Keddie, J. L. Soft Matter, Vol. 14, Issue 30 https://doi.org/10.1039/C8SM01025K	journal	January 2018
Surface composition and ordering of binary nanoparticle mixtures in spherical confinement Gartner, Thomas E.; Heil, Christian M.; Jayaraman, Arthi Molecular Systems Design & Engineering, Vol. 5, Issue 4 https://doi.org/10.1039/C9ME00185A	journal	January 2020
Structural identification of percolation of nanoparticles Musino, Dafne; Genix, Anne-Caroline; Chauveau, Edouard Nanoscale, Vol. 12, Issue 6 https://doi.org/10.1039/C9NR09395H	journal	January 2020
Self-assembly of nanoparticles at interfaces Böker, Alexander; He, Jinbo; Emrick, Todd Soft Matter, Vol. 3, Issue 10 https://doi.org/10.1039/b706609k	journal	January 2007
Practical applications of small-angle neutron scattering Hollamby, Martin J. Physical Chemistry Chemical Physics, Vol. 15, Issue 26 https://doi.org/10.1039/c3cp50293g	journal	January 2013
Percus–Yevick Equation for Hard Spheres with Surface Adhesion Baxter, R. J. The Journal of Chemical Physics, Vol. 49, Issue 6 https://doi.org/10.1063/1.1670482	journal	September 1968
Small-angle neutron scattering in materials science: Recent practical applications Melnichenko, Yuri B.; Wignall, George D. Journal of Applied Physics, Vol. 102, Issue 2 https://doi.org/10.1063/1.2759200	journal	July 2007
Polydisperse systems. I. Scattering function for polydisperse fluids of hard or permeable spheres Blum, L.; Stell, G. The Journal of Chemical Physics, Vol. 71, Issue 1 https://doi.org/10.1063/1.438088	journal	July 1979
Polydisperse systems: Statistical thermodynamics, with applications to several models including hard and permeable spheres Salacuse, J. J.; Stell, G. The Journal of Chemical Physics, Vol. 77, Issue 7 https://doi.org/10.1063/1.444274	journal	October 1982
A new interpretation of the sticky hard sphere model Menon, S. V. G.; Manohar, C.; Rao, K. Srinivasa The Journal of Chemical Physics, Vol. 95, Issue 12 https://doi.org/10.1063/1.461199	journal	December 1991
Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures McGreevy, R. L.; Pusztai, L. Molecular Simulation, Vol. 1, Issue 6 https://doi.org/10.1080/08927028808080958	journal	December 1988
Advanced three-dimensional electron microscopy techniques in the quest for better structural and functional materials Schryvers, D.; Cao, S.; Tirry, W. Science and Technology of Advanced Materials, Vol. 14, Issue 1 https://doi.org/10.1088/1468-6996/14/1/014206	journal	March 2013
Simulations and electrical conductivity of percolated networks of finite rods with various degrees of axial alignment White, Sadie I.; DiDonna, Brian A.; Mu, Minfang Physical Review B, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRevB.79.024301	journal	January 2009
Interaction potentials for soft and hard ellipsoids Everaers, R.; Ejtehadi, M. R. Physical Review E, Vol. 67, Issue 4 https://doi.org/10.1103/PhysRevE.67.041710	journal	April 2003
Efficient algorithms for calculating small-angle scattering from large model structures Olds, Daniel P.; Duxbury, Phillip M. Journal of Applied Crystallography, Vol. 47, Issue 3 https://doi.org/10.1107/S1600576714005925	journal	May 2014
Assessment of structure factors for analysis of small-angle scattering data from desired or undesired aggregates Larsen, Andreas Haahr; Pedersen, Jan Skov; Arleth, Lise Journal of Applied Crystallography, Vol. 53, Issue 4 https://doi.org/10.1107/S1600576720006500	journal	July 2020
Percus–Yevick structure factors made simple Botet, Robert; Kwok, Sylvie; Cabane, Bernard Journal of Applied Crystallography, Vol. 53, Issue 6 https://doi.org/10.1107/S1600576720014041	journal	November 2020
Experimental and theoretical evidence for molecular forces driving surface segregation in photonic colloidal assemblies Xiao, Ming; Hu, Ziying; Gartner, Thomas E. Science Advances, Vol. 5, Issue 9 https://doi.org/10.1126/sciadv.aax1254	journal	September 2019
FIB-SEM Three-Dimensional Tomography for Characterization of Carbon-Based Materials Nan, Nan; Wang, Jingxin Advances in Materials Science and Engineering, Vol. 2019 https://doi.org/10.1155/2019/8680715	journal	July 2019
Physicochemical characterization of drug nanocarriers Berbel Manaia, Eloísa; Paiva Abuçafy, Marina; Chiari-Andréo, Bruna Galdorfini International Journal of Nanomedicine, Vol. Volume 12 https://doi.org/10.2147/IJN.S133832	journal	January 2017

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