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公开(公告)号：US20230290446A1
公开(公告)日：2023-09-14
申请号：US17653897
申请日：2022-03-08
摘要： A method, computer program product, and computer system are provided for featurization of carbon dioxide capture characteristics in molecules. The method inputs a structure-based key of a fixed number of sub-structure descriptors for chemical groups relating to carbon dioxide capture characteristics. Sub-structure searching of each of the sub-structures defined in the key is carried out through candidate molecules represented in a format suitable for searching. A featurization of each candidate molecule is provided in the form of a fixed bit fingerprint indicating a presence or an absence of the sub-structures defined in the key. The fingerprint is applied for screening of molecules for carbon dioxide capture characteristics.
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公开(公告)号：US20230009671A1
公开(公告)日：2023-01-12
申请号：US17349998
申请日：2021-06-17
发明人： Nathaniel H. Park , Victoria A Piunova , Dmitry Zubarev , Tim Erdmann , Pedro Arrechea , James L. Hedrick
IPC分类号： C07D319/04 , C08G64/16 , C07D273/02
摘要： A method for synthesizing cyclic carbonate monomers using carbon dioxide (CO2) is provided. The method also includes combining reagents to synthesize the cyclic carbonate monomer, the reagents including a substrate that is a 1,X-diol, where X is between 2 and 5, a base that is a tertiary amine, a promoter that is a multidentate, bis-tertiary amine base where nitrogens are separated by 2 to 4 carbon atoms, a solvent, and CO2.
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公开(公告)号：US11286341B2
公开(公告)日：2022-03-29
申请号：US17018520
申请日：2020-09-11
申请人： International Business Machines Corporation , The Board of Trustees of the Leland Stanford Junior University
发明人： Nathaniel H. Park , James L. Hedrick , Victoria A. Piunova , Dmitry Zubarev , Gavin O. Jones , Robert M. Waymouth , Binhong Lin
摘要： Techniques regarding the synthesis of polyesters and/or polycarbonates through one or more ring-opening polymerizations conducted within a flow reactor and facilitated by a urea anion catalyst and/or a thiourea catalyst are provided. For example, one or more embodiments can comprise a method, which can comprise polymerizing, via a ring-opening polymerization within a flow reactor, a cyclic monomer in the presence an organocatalyst comprising a urea anion.
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公开(公告)号：US20210371583A1
公开(公告)日：2021-12-02
申请号：US17399533
申请日：2021-08-11
申请人： International Business Machines Corporation , The Board of Trustees of the Leland Stanford Junior University
发明人： Nathaniel H. Park , James L. Hedrick , Victoria A. Piunova , Dmitry Zubarev , Gavin O. Jones , Robert M. Waymouth , Binhong Lin
摘要： Techniques regarding the synthesis of one or more polymers through one or more ring-opening polymerizations conducted within a flow reactor and facilitated by one or more anionic catalysts are provided. For example, one or more embodiments can comprise a method, which can comprise polymerizing, via a ring-opening polymerization within a flow reactor, a cyclic monomer in the presence of one or more anionic organocatalysts.
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公开(公告)号：US11520310B2
公开(公告)日：2022-12-06
申请号：US16444565
申请日：2019-06-18
发明人： Dmitry Zubarev , Victoria A. Piunova , Nathaniel H. Park , James L. Hedrick , Sarath Swaminathan
IPC分类号： G05B19/4155 , G06N20/00 , G05B13/02
摘要： Techniques regarding autonomously controlling one or more chemical reactors using generative machine learning models are provided. For example, one or more embodiments described herein can comprise a system, which can comprise a memory that can store computer executable components. The system can also comprise a processor, operably coupled to the memory, and that can execute the computer executable components stored in the memory. The computer executable components can comprise a model component that can build a generative machine learning model based on training data regarding a past chemical reactor operation. The generative machine learning model can generate a recommended chemical reactor control setting for experimental discovery of a polymer.
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公开(公告)号：US11333975B2
公开(公告)日：2022-05-17
申请号：US16848589
申请日：2020-04-14
发明人： Dmitry Zubarev , Hiroyuki Urano , Katsuya Takemura , Masashi Iio , Kazuya Honda , Yoshio Kawai
IPC分类号： G03F7/023 , C08G73/10 , C08G73/14 , C08G73/22 , G03F7/022 , G03F7/038 , G03F7/039 , G03F7/16 , G03F7/20 , G03F7/32 , G03F7/40
摘要： Provided is a polymer that can be used as a base resin for a positive photosensitive resin composition and a negative photosensitive resin composition, wherein the positive photosensitive resin composition and the negative photosensitive resin composition are soluble in an aqueous alkaline solution, can form a fine pattern, can achieve high resolution, and have good mechanical properties even when they are cured at low temperature. Also provided are a positive photosensitive resin composition and a negative photosensitive resin composition using the polymer. The polymer is represented by general formulas (1) and/or (2): wherein T1 and T2 may be the same as, or different from, each other and represent any of —CO— and —SO2—; X1 is a tetravalent organic group; and l is 0 or 1; and X2 is a divalent organic group.
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公开(公告)号：US11118008B2
公开(公告)日：2021-09-14
申请号：US16028989
申请日：2018-07-06
申请人： International Business Machines Corporation , The Board of Trustees of the Leland Stanford Junior University
发明人： Nathaniel H. Park , James L. Hedrick , Victoria A. Piunova , Dmitry Zubarev , Gavin O. Jones , Robert M. Waymouth , Binhong Lin
摘要： Techniques regarding the synthesis of one or more polymers through one or more ring-opening polymerizations conducted within a flow reactor and facilitated by one or more anionic catalysts are provided. For example, one or more embodiments can comprise a method, which can comprise polymerizing, via a ring-opening polymerization within a flow reactor, a cyclic monomer in the presence of one or more anionic organocatalysts.
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公开(公告)号：US10738153B2
公开(公告)日：2020-08-11
申请号：US16029025
申请日：2018-07-06
申请人： International Business Machines Corporation , The Board of Trustees of the Leland Stanford Junior University
发明人： Nathaniel H. Park , James L. Hedrick , Victoria A. Piunova , Dmitry Zubarev , Gavin O. Jones , Robert M. Waymouth , Binhong Lin
摘要： Techniques regarding the synthesis of one or more polymers through one or more ring-opening polymerizations conducted within a flow reactor and facilitated by one or more anionic catalysts are provided. For example, one or more embodiments can comprise a method, which can comprise functionalizing, via a post-polymerization reaction within a flow reactor, a chemical compound by covalently bonding a trimethylsilyl protected thiol to a pendent functional group of the chemical compound in a presence of a catalyst. The pendent functional group can comprise a perfluoroaryl group and a methylene group.
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公开(公告)号：US12110280B2
公开(公告)日：2024-10-08
申请号：US17349998
申请日：2021-06-17
发明人： Nathaniel H. Park , Victoria A Piunova , Dmitry Zubarev , Tim Erdmann , Pedro Arrechea , James L. Hedrick
IPC分类号： C07D319/04 , C07D273/02 , C08G64/16
CPC分类号： C07D319/04 , C07D273/02 , C08G64/1641
摘要： A method for synthesizing cyclic carbonate monomers using carbon dioxide (CO2) is provided. The method also includes combining reagents to synthesize the cyclic carbonate monomer, the reagents including a substrate that is a 1,X-diol, where X is between 2 and 5, a base that is a tertiary amine, a promoter that is a multidentate, bis-tertiary amine base where nitrogens are separated by 2 to 4 carbon atoms, a solvent, and CO2.
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公开(公告)号：US11807715B2
公开(公告)日：2023-11-07
申请号：US17399533
申请日：2021-08-11
申请人： International Business Machines Corporation , The Board of Trustees of the Leland Stanford Junior University
发明人： Nathaniel H. Park , James L. Hedrick , Victoria A. Piunova , Dmitry Zubarev , Gavin O. Jones , Robert M. Waymouth , Binhong Lin
IPC分类号： C08G63/82 , C08G64/02 , C08G79/04 , C08G75/26 , C08G67/00 , C08G63/685 , C08G64/20 , C08G63/78 , C08G64/30 , C08G6/00
CPC分类号： C08G63/823 , C08G6/00 , C08G63/685 , C08G63/785 , C08G64/0208 , C08G64/205 , C08G64/30 , C08G75/26 , C08G79/04
摘要： Techniques regarding the synthesis of one or more polymers through one or more ring-opening polymerizations conducted within a flow reactor and facilitated by one or more anionic catalysts are provided. For example, one or more embodiments can comprise a method, which can comprise polymerizing, via a ring-opening polymerization within a flow reactor, a cyclic monomer in the presence of one or more anionic organocatalysts.
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