Review of Computational Chemistry Study on Membrane Separation for Liquid Systems

• Takaba Hiromitsu

  Department of Applied Chemistry, Tohoku University

• Tsuboi Hideyuki

  Department of Applied Chemistry, Tohoku University

• Koyama Michihisa

  Department of Applied Chemistry, Tohoku University

• Hatakeyama Nozomu

  Department of Applied Chemistry, Tohoku University

• Endou Akira

  Department of Applied Chemistry, Tohoku University

• C.A. Del Carpio

  Department of Applied Chemistry, Tohoku University

• Miyamoto Akira

  Department of Applied Chemistry, Tohoku University

Bibliographic Information

Other Title

• 液相系膜分離における計算化学の応用展開
• エキソウケイ マク ブンリ ニ オケル ケイサン カガク ノ オウヨウ テンカイ

Abstract

Computational chemistry studies on a liquid separation using the membranes were reviewed. There are several　types of membranes classified by their pore size, and different computational simulation methods were applied.　Computational fluid dynamics (CFD) is an efficient approach to study a colloidal rejection or cake formation on the　membrane surface in the microfiltration (MF) and ultrafiltration (UF). The advantage of a CFD is to evaluate the　effect of various forces acting on the colloidal particle with the consideration of fluid dynamics. CFD revealed the　detail mechanism of the particle deposition on MF and UF with providing the better understanding of the effect of　hydrodynamic and electrostatic interactions. In addition to CFD, a kinetic Monte Carlo approach is used to study a　formation of cake structure. Nanofiltration (NF) membranes and the membranes having smaller pore have been　investigated by molecular simulation techniques such as a molecular dynamics or non-equilibrium Monte Carlo.　These techniques reveal the atomistic behavior of solvent and solute, and enable to predict the permeation rate and　separation factor based on the atomistic interaction parameters. Some studies on the pervaporation in zeolite membranes　and pressure-driven liquid permeation in NF were introduced. Computational chemistry will be useful tool to　design the membrane system.

Journal

• MEMBRANE

  MEMBRANE 32 (2), 80-88, 2007

  THE MEMBRANE SOCIETY OF JAPAN

Keywords

• Computational fluid dynamics
• rejection
• cake
• molecular dynamics

Details

• CRID: 1390001206421676032
• NII Article ID: 10018865788
• NII Book ID: AN0023215X
• DOI: 10.5360/membrane.32.80
• ISSN: 18846440
• ISSN: 03851036
• NDL BIB ID: 8767601
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I8767601
• Web Site: https://www.jstage.jst.go.jp/article/membrane/32/2/32_80/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed