4.7 Article

A Deep Learning Solvent-Selection Paradigm Powered by a Massive Solvent/Nonsolvent Database for Polymers

期刊

MACROMOLECULES
卷 53, 期 12, 页码 4764-4769

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.macromol.0c00251

关键词

-

资金

  1. Office of Naval Research [N00014-17-1-2656, N00014-16-1-2580]

向作者/读者索取更多资源

Polymer solubility is critical for a variety of industrial and research applications such as plastics recycling, drug delivery, membrane science, and microlithography. For novel polymers, it is often an arduous process to find the appropriate solvents for polymer dissolution. Heuristic approaches, such as solubility parameters, provide only limited guidance with respect to solvent prediction and design. The present work highlights a novel data-driven paradigm for solvent selection in polymers. For this purpose, we utilize a deep neural network trained on a massive data set of over 4500 polymers and their corresponding solvents/nonsolvents. This deep-learning framework maps high-dimensional fingerprints/features to compact chemically relevant latent space representations of solvents and polymers. When these low-dimensional representations are visualized, we observe the spontaneous clustering of nonpolar, polar-aprotic, and polar-protic behavior. This large-scale data-driven approach possesses an overall classification accuracy of above 93% (on a hold-out set) and significantly outperforms existing methods to determine polymer/solvent compatibility such as the Hildebrand criteria.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

Article Nanoscience & Nanotechnology

Synthesis of Mg Alkoxide Nanowires from Mg Alkoxide Nanoparticles upon Ligand Exchange

Shunrui Luo, Kostiantyn Turcheniuk, Lihua Chen, Ah-Young Song, Wenqiang Hu, Xiaolei Ren, Zifei Sun, Rampi Ramprasad, Gleb Yushin

Summary: We report a new synthesis pathway for Mg n-propoxide nanowires from Mg ethoxide nanoparticles. The morphology transformation from nanoparticles to nanowires was studied using characterization techniques such as SEM, FTIR, and NMR spectroscopy. The ligand exchange and increased fraction of OH groups greatly enhanced Mg alkoxide bonding and facilitated the formation and growth of the Mg n-propoxide nanowires.

ACS APPLIED MATERIALS & INTERFACES (2022)

Article Chemistry, Physical

Conductivity prediction model for ionic liquids using machine learning

R. Datta, R. Ramprasad, S. Venkatram

Summary: This study utilizes a deep neural network to rapidly and accurately predict the conductivity of ionic liquids (ILs) and identifies key chemical structural characteristics that correlate with the ionic conductivity. The findings provide guidance for the design and synthesis of new highly conductive ILs.

JOURNAL OF CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

Polymer Structure Predictor (PSP): A Python Toolkit for Predicting Atomic-Level Structural Models for a Range of Polymer Geometries

Harikrishna Sahu, Kuan-Hsuan Shen, Joseph H. Montoya, Huan Tran, Rampi Ramprasad

Summary: Researchers have developed a Python toolkit called PSP for generating polymer models based on SMILES strings. Users can adjust parameters to manage the quality and scale of models, with output structures and forcefield parameter files available for downstream simulations. The PSP package also includes a Colab notebook for user interaction and learning.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Article Chemistry, Physical

Improving the Rotational Freedom of Polyetherimide: Enhancement of the Dielectric Properties of a Commodity High-Temperature Polymer Using a Structural Defect

Abdullah Alamri, Chao Wu, Ankit Mishra, Lihua Chen, Zongze Li, Ajinkya Deshmukh, Jierui Zhou, Omer Yassin, Rampi Ramprasad, Priya Vashishta, Yang Cao, Gregory Sotzing

Summary: Traditionally, polymers with good thermal stability have low charge-discharge efficiency under high electric field and elevated temperature. By modifying the molecular structure, we have successfully optimized the dielectric properties of polyetherimide and improved its charge-discharge efficiency, making it a potential candidate for high-temperature energy storage applications.

CHEMISTRY OF MATERIALS (2022)

Article Chemistry, Physical

Vapor-Phase Infiltration of Polymer of Intrinsic Microporosity 1 (PIM-1) with Trimethylaluminum (TMA) and Water: A Combined Computational and Experimental Study

Yifan Liu, Emily K. McGuinness, Benjamin C. Jean, Yi Li, Yi Ren, Beatriz G. del Rio, Ryan P. Lively, Mark D. Losego, Rampi Ramprasad

Summary: This paper investigates the chemical reaction pathways and the chemical structure of hybrid membranes during the vapor-phase infiltration process. The results show that a stable coordination is formed between the metal-organic precursor and PIM-1 during the precursor exposure step, and subsequent water vapor exposure leads to the formation of the final hybrid membrane through a series of exothermic reactions.

JOURNAL OF PHYSICAL CHEMISTRY B (2022)

Article Polymer Science

Modulating Polymerization Thermodynamics of Thiolactones Through Substituent and Heteroatom Incorporation

Kellie A. Stellmach, McKinley K. Paul, Mizhi Xu, Yong-Liang Su, Liangbing Fu, Aubrey R. Toland, Huan Tran, Lihua Chen, Rampi Ramprasad, Will R. Gutekunst

Summary: This report investigates the polymerization thermodynamics of thiolactone monomers and explores the effects of substitution patterns and sulfur heteroatom incorporation. Computational studies reveal the significance of conformation in modulating the enthalpy of polymerization, enabling high conversion rates at near-ambient temperatures.

ACS MACRO LETTERS (2022)

Article Engineering, Chemical

Identifying High-Performance Metal-Organic Frameworks for Low- Temperature Oxygen Recovery from Helium by Computational Screening

Shubham Jamdade, Rishi Gurnani, Hanjun Fang, Salah Eddine Boulfelfel, Rampi Ramprasad, David S. Sholl

Summary: We developed a computational approach to screen MOFs for oxygen-helium separation at low temperatures. Through molecular simulations and stability evaluation, we identified high-performance materials for this separation process. This method can also be applied to selecting adsorbents for other gas separations.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2023)

Article Chemistry, Physical

Informatics-Driven Selection of Polymers for Fuel-Cell Applications

Huan Tran, Kuan-Hsuan Shen, Shivank Shukla, Ha-Kyung Kwon, Rampi Ramprasad

Summary: Modern fuel cell technologies use Nafion for proton-exchange membrane and as the binding material for the catalyst layers. This study proposes an informatics-based scheme to search large polymer chemical spaces and identifies 60 new polymer candidates for various applications in fuel cells.

JOURNAL OF PHYSICAL CHEMISTRY C (2023)

Article Chemistry, Physical

Polymer Informatics at Scale with Multitask Graph Neural Networks

Rishi Gurnani, Christopher Kuenneth, Aubrey Toland, Rampi Ramprasad

Summary: Artificial intelligence-based methods are effective in screening polymer libraries for experimental inquiry. Our approach uses machine learning to extract important features from polymer repeat units, speeding up feature extraction by 1-2 orders of magnitude without compromising model accuracy. This approach will enable more sophisticated and large-scale screening technologies in polymer informatics.

CHEMISTRY OF MATERIALS (2023)

Article Chemistry, Multidisciplinary

Chemically Recyclable Polymer System Based on Nucleophilic Aromatic Ring-Opening Polymerization

Yong-Liang Su, Liang Yue, Huan Tran, Mizhi Xu, Anthony Engler, Rampi Ramprasad, H. Jerry Qi, Will R. R. Gutekunst

Summary: In this study, a chemically recyclable polythioether system based on nucleophilic aromatic substitution (SNAr) was developed. The system demonstrated chain-growth ring-opening polymerization through SNAr reactions, with fast reaction rates and efficient polymerization and depolymerization cycles. The resulting polythioether materials showed comparable performance to commercial thermoplastics, and could be depolymerized to the original monomers in high yields.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2023)

Article Polymer Science

A close look at polymer degree of crystallinity versus polymer crystalline quality

Shruti Venkatram, Jena McCollum, Natalie Stingelin, Blair Brettmann

Summary: In the polymer field, it is crucial to differentiate between the degree of crystallinity and the crystalline quality. These structural features have a significant impact on the properties of plastic materials and determine various processes in semiconducting polymers. Therefore, it is important to establish clear correlations between structure, processing, and properties, attributing specific functions to the degree of crystallinity and/or crystalline quality. This article discusses the challenges of identifying and distinguishing these structural characteristics using commonly applied measuring techniques and theoretical approaches.

POLYMER INTERNATIONAL (2023)

Article Chemistry, Physical

A general-purpose material property data extraction pipeline from large polymer corpora using natural language processing

Pranav Shetty, Arunkumar Chitteth Rajan, Chris Kuenneth, Sonakshi Gupta, Lakshmi Prerana Panchumarti, Lauren Holm, Chao Zhang, Rampi Ramprasad

Summary: This study used natural language processing methods to extract material property data from polymer literature abstracts. By training the MaterialsBERT language model, we obtained around 300,000 material property records for analysis in various applications such as fuel cells, supercapacitors, and polymer solar cells.

NPJ COMPUTATIONAL MATERIALS (2023)

Review Materials Science, Multidisciplinary

Estimation of the Flory-Huggins interaction parameter of polymer-solvent mixtures using machine learning

Janhavi Nistane, Lihua Chen, Youngjoo Lee, Ryan Lively, Rampi Ramprasad

Summary: This study presents a machine learning model that can instantly predict the temperature-dependent Flory-Huggins interaction parameter for polymer-solvent mixtures. The model has been trained using a large dataset of experimental data and demonstrates high accuracy and generality.

MRS COMMUNICATIONS (2022)

Article Chemistry, Physical

Toward Recyclable Polymers: Ring-Opening Polymerization Enthalpy from First-Principles

Huan Tran, Aubrey Toland, Kellie Stellmach, McKinley K. Paul, Will Gutekunst, Rampi Ramprasad

Summary: Researchers have developed a first-principles computational scheme to calculate Delta H-ROP for polymer systems, achieving a root-mean-square error of 7 kJ/mol on a benchmark set of 42 ROP polymers. This development paves the way for building a high-quality database of Delta H-ROP for predictive machine-learning models and accelerating the design of depolymerizable polymers.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

暂无数据