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Process intensification utilizing data science techniques: modeling reactive chromatography

Research Project

Project/Area Number 18H01776
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 27020:Chemical reaction and process system engineering-related
Research InstitutionNagoya University

Principal Investigator

Kawajiri Yoshiaki  名古屋大学, 工学研究科, 教授 (20811087)

Project Period (FY) 2018-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥17,290,000 (Direct Cost: ¥13,300,000、Indirect Cost: ¥3,990,000)
Fiscal Year 2020: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2019: ¥7,670,000 (Direct Cost: ¥5,900,000、Indirect Cost: ¥1,770,000)
Fiscal Year 2018: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Keywordsプロセスモデリング / 逐次モンテカルロ法 / クロマトグラフィー / 吸着 / データサイエンス / ベイズ推定 / 反応分離 / 統計 / プロセス強化 / 化学工学 / モデリング
Outline of Final Research Achievements

Modeling approaches were developed applying data science techniques for process development and process intensification in chemical engineering. In particular, a sequential Monte Carlo method with likelihood tempering which allows parallel computation was developed. Furthermore, chromatographic separation and reactive chromatographic separation experiments were performed, where the obtained data were utilized to demonstrate the proposed approach.

Academic Significance and Societal Importance of the Research Achievements

化学産業におけるプロセス開発と、それを強化することを目的としたデータサイエンス手法を開発した。化学プロセスを設計し運転するためにはコンピュータによる予測が不可欠であるが、この予測に不可欠であるモデリングの手法を効率化し、計算時間を短縮する手法を開発した。提案手法は分離精製プロセスであるクロマトグラフィープロセスに適用され、実験を自ら行うことにより有効性を実証することに成功した。同手法は他の化学プロセスへの波及と展開が期待される。

Report

(4 results)
  • 2021 Final Research Report ( PDF )
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • Research Products

    (26 results)

All 2021 2020 2019 2018 Other

All Int'l Joint Research (3 results) Journal Article (6 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 4 results) Presentation (17 results) (of which Int'l Joint Research: 10 results,  Invited: 6 results)

  • [Int'l Joint Research] ジョージア工科大学/米国国立エネルギー技術研究所(米国)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] ジョージア工科大学/国立エネルギー技術研究所(米国)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] ジョージア工科大学(米国)

    • Related Report
      2018 Annual Research Report
  • [Journal Article] Uncertainty quantification for chromatography model parameters by Bayesian inference using sequential Monte Carlo method2021

    • Author(s)
      Yamamoto Yota、Yajima Tomoyuki、Kawajiri Yoshiaki
    • Journal Title

      Chemical Engineering Research and Design

      Volume: 175 Pages: 223-237

    • DOI

      10.1016/j.cherd.2021.09.003

    • Related Report
      2020 Annual Research Report
  • [Journal Article] Hierarchical Bayesian estimation for adsorption isotherm parameter determination2020

    • Author(s)
      Shih Chunkai、Park Jongwoo、Sholl David S.、Realff Matthew J.、Yajima Tomoyuki、Kawajiri Yoshiaki
    • Journal Title

      Chemical Engineering Science

      Volume: 214 Pages: 115435-115435

    • DOI

      10.1016/j.ces.2019.115435

    • Related Report
      2020 Annual Research Report
  • [Journal Article] Model-based optimization strategies for chromatographic processes: a review2020

    • Author(s)
      Kawajiri Yoshiaki
    • Journal Title

      Adsorption

      Volume: 27 Issue: 1 Pages: 1-26

    • DOI

      10.1007/s10450-020-00251-2

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Bayesian design of experiments for adsorption isotherm modeling2020

    • Author(s)
      Kalyanaraman Jayashree、Kawajiri Yoshiaki、Realff Matthew J.
    • Journal Title

      Computers & Chemical Engineering

      Volume: 135 Pages: 106774-106774

    • DOI

      10.1016/j.compchemeng.2020.106774

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] How Well Do Approximate Models of Adsorption-Based CO2 Capture Processes Predict Results of Detailed Process Models?2019

    • Author(s)
      Park Jongwoo、Rubiera Landa Hector Octavio、Kawajiri Yoshiaki、Realff Matthew J.、Lively Ryan P.、Sholl David S.
    • Journal Title

      Industrial & Engineering Chemistry Research

      Volume: 59 Issue: 15 Pages: 7097-7108

    • DOI

      10.1021/acs.iecr.9b05363

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Design for dynamic operation - A review and new perspectives for a dynamic manufacturing environment2018

    • Author(s)
      C. L. E. Swartz Y. Kawajiri
    • Journal Title

      Computer Aided Chemical Engineering: Proceedings of International Symposium on Process Systems Engineering

      Volume: 44 Pages: 43-52

    • DOI

      10.1016/b978-0-444-64241-7.50005-7

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] Quantification of Variations in Experimental and Molecular Simulation Data for CO2 Adsorption Isotherm By Hierarchical Bayesian Estimation.2021

    • Author(s)
      Sotaro Kojima Jongwoo Park Matthew Realff David Sholl Tomoyuki Yajima Junpei Fujiki Yoshiaki Kawajiri
    • Organizer
      AIChE Annual Meeting
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Parameter Estimation of Chromatography By Bayesian Inference Using Two Monte Carlo Methods2021

    • Author(s)
      Ziting Yuan Yota Yamamoto Tomoyuki Yajima Yoshiaki Kawajiri
    • Organizer
      AIChE Annual Meeting
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Bayesian approaches for adsorption isotherm and process modeling2021

    • Author(s)
      Yoshiaki Kawajiri
    • Organizer
      International Adsorption Society Online Webinar Series
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 化学プロセス開発におけるデータ活用技術2021

    • Author(s)
      川尻喜章
    • Organizer
      INCHEM Tokyo
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 疑似移動層クロマトグラフィ分離プロセスのsuperstructureを用いたモデリングと運転最適化2021

    • Author(s)
      関下紘介 鈴木健介 矢嶌智之 川尻喜章
    • Organizer
      化学工学会第52回秋季大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] ベイズ推定による反応クロマトグラフィー プロセスモデルのパラメータ推定2021

    • Author(s)
      杉山 輝 山本 陽多,矢嶌 智之,川尻 喜章
    • Organizer
      新化学技術推進協会 グリーン・サステイナブル ケミストリー シンポジウム
    • Related Report
      2020 Annual Research Report
  • [Presentation] Parameter Estimation by Bayesian Inference Using Monte Carlo Sampling for Liquid Chromatography Process Model2020

    • Author(s)
      Yota Yamamoto Tomoyuki Yajima Yoshiaki Kawajiri
    • Organizer
      Asian Symposium on Process Systems Engineering (PSE Asia)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Bayesian approaches for chemical process modeling2020

    • Author(s)
      Yoshiaki Kawajiri
    • Organizer
      Asian Symposium on Process Systems Engineering (PSE Asia)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Modeling of nucleation, growth, and dissolution kinetics of paracetamol from ethanol solution for unseeded batch cooling crystallization with temperature cycling strategy2020

    • Author(s)
      Youngjo Kim Ronald Rousseau Yoshiaki Kawajiri Martha Grover
    • Organizer
      AIChE Annual Meeting
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Uncertainty Quantification for Estimating Molecular Weight Distribution by Gel Permeation Chromatography2020

    • Author(s)
      Kosuke Wakita Tomoyuki Yajima Yoshiaki Kawajiri
    • Organizer
      Asian Symposium on Process Systems Engineering (PSE Asia)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Bayesian Approach for Adsorption Process Modeling2019

    • Author(s)
      Y. Isobe Y. Yamamoto K. Suzuki T. Yajima Y. Kawajiri
    • Organizer
      Fundamentals of Adsorption
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Hierarchical Bayesian Estimation for Adsorption Isotherm Parameter Determination and Applications to CO2 Capture2018

    • Author(s)
      C. Shii J. Park D. Sholl M. Realff T. Yajima Y. Kawajiri
    • Organizer
      AIChE Annual Meeting
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 擬似移動層クロマトグラフィー分離装置における運転データからのモデルパラメータ推定2018

    • Author(s)
      原田秀喜 佐藤 康平 岡田 一夫 鶴田 正樹 矢嶌 智之 川尻 喜章
    • Organizer
      化学工学会 第50回秋季大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] マルコフ連鎖モンテカルロ(MCMC)法を用いた吸着プロセスのパラメータ推定2018

    • Author(s)
      磯部 祐輝 矢嶌 智之 川尻喜章
    • Organizer
      化学工学会 第50回秋季大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] データ科学手法を援用したプロセス開発2018

    • Author(s)
      川尻喜章
    • Organizer
      スマートエンジニアリングTOKYO 産学官マッチングフォーラム
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 化学プロセス開発におけるデータ活用2018

    • Author(s)
      川尻喜章
    • Organizer
      材料バックキャストテクノロジーシンポジウム: 未来を拓くものづくり
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] データサイエンス手法を援用した化学プロセス開発の新展開2018

    • Author(s)
      川尻喜章
    • Organizer
      インフォマティクスと連携したモノづくりと計測技術 日本金属学会東海支部・日本鉄鋼協会東海支部学術討論会
    • Related Report
      2018 Annual Research Report
    • Invited

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Published: 2018-04-23   Modified: 2023-01-30  

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