[논문]역삼투압 분리막 연구에서의 분자 전산모사 응용

이태경; 남상용

doi:10.14478/ace.2022.1109

역삼투압 분리막 연구에서의 분자 전산모사 응용
Application of Molecular Simulation in Reverse Osmosis Membrane Research 원문보기

공업화학 = Applied chemistry for engineering, v.33 no.6, 2022년, pp.551 - 556

이태경 (경상국립대학교 나노신소재융합공학과) , 남상용 (경상국립대학교 나노신소재융합공학과)

초록
AI-Helper

분리막을 활용한 수처리 공정을 통해 얻어진 담수된 물은 전 세계적인 물 부족 문제를 해결해 줄 수 있는 유망한 기술로 많은 주목을 받고 있다. 오늘날 담수화에 가장 널리 활용되고 있는 역삼투압 분리막 기반 공정은 지구상에 풍부한 바닷물을 담수화하는 기술이기 때문에 산업적으로도 그 잠재성이 매우 풍부하다. 이러한 담수 공정 성능을 향상시키기 위해서는 분리막의 역삼투압 메커니즘을 원자/분자 수준에서 이해할 필요가 있다. 본 총설에서는 오늘날 소재 연구에 있어 중요한 역할을 담당하고 있는 분자 전산모사에 대한 소개와 함께 역삼투압 분리막 연구 개발에 있어 원자/분자 수준에서의 전산모사 역할을 소개하고자 한다.

Abstract ▼ AI-Helper

The desalinated water obtained by the water treatment process based on the membrane is attracting a lot of attention as a promising technology that can solve the global water shortage problem. Reverse osmosis membrane-based desalination, one of the most widely used desalination processes, is a technology that desalinates abundant seawater on Earth, thus having great potential in the desalination industry. To improve the performance of the desalination process, it is necessary to understand the reverse osmosis mechanism of the membrane at the atomic/molecular level. In this review, we introduce molecular simulation, which plays an important role in material research today, and the roles of computational simulation at the atomic/molecular level in the development of reverse osmosis membranes.

주제어

표/그림 (4)

그림 Figure 1. Multiscale simulation technique from atomistic level to continuum level.
그림 Figure 2. (a) Analyses of water structure and dynamics in the polyamide membrane by using the radial distribution function (RDF), the profiles of water orientation, the number density of unreacted functional group of polyamide membrane, and the average hydrogen bond numbers of water-water and water-polyamide. Reprinted with permission from ref. [19]. Copyright © 2018 American Chemical Society. (b) Analyses of water flow inside the reverse osmosis based polyamide membrane. Reprinted with permission from ref. [21]. Copyright © 2017 American Chemical Society.
그림 Figure 3. (a) Binding structures of two types of ions (i.e., Ca²⁺ and Na⁺) in the polyamide membrane with alginate. Note that cyan and blue colored atoms indicate Ca²⁺ and Na⁺ ions. Reprinted with permission from ref. [25]. Copyright © 2013 American Chemical Society. (b) Molecular structure for performing the reverse osmosis simulation by pulling the graphene wall to mimic the pressure difference. Reprinted with permission from ref. [27]. Copyright © 2020 American Chemical Society.
그림 Figure 4. (a) Performance (i.e., water permeability and salt rejection) of hydrogenated and hydroxylated graphene nanopore structures. Reprinted with permission from ref. [29]. Copyright © 2012 American Chemical Society. (b) Mechanisms of ion selectivity for the three types of graphene nanopore structure (i.e., 4CO, 4COO, and 3COO functionalized nanopore structures). Reprinted with permission from ref. [36]. Copyright © 2013 American Chemical Society.

참고문헌 (36)

H. Strathmann, Introduction to Membrane Science and Technology, Wiley, Weinheim, Germany (2011).
A. Basile and C. Charcosset, Integrated membrane systems and processes, Wiley, Newark, California (2015).
K. P. Lee, T. C. Arnot, and D. Mattia, A review of reverse osmosis membrane materials for desalination-Development to date and future potential, J. Membr. Sci. 370, 1-22 (2011).

상세보기
S. Krishna, I. Sreedhar, and C. M. Patel, Molecular dynamics simulation of polyamide-based materials -A review, Comput. Mater. Sci., 200, 110853 (2021).
D. Cohen-Tanugi and J. C. Grossman, Nanoporous graphene as a reverse osmosis membrane: Recent insights from theory and simulation, Desalination, 366, 59-70 (2015).

상세보기
S. L. Mayo, B. D. Olafson, and W. A. Goddard, DREIDING: A generic force field for molecular simulations, J. Phys. Chem., 94, 8897-8909 (1990).

상세보기
H. Sun, P. Ren, and J. R. Fried, The COMPASS force field: Parameterization and validation for phosphazenes, Comput. Theor. Polym. Sci., 8, 229-246 (1998).
P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, A 2nd generation force-field for the simulation of proteins, nucleic-acids, and organic-molecules, J. Am. Chem. Soc., 117, 5179- 5197 (1995).
A. D. MacKerell, D. Bashford, M. Bellott, R. L. Dunbrack, J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, and M. Karplus, All-atom empirical potential for molecular modeling and dynamics studies of proteins, J. Phys. Chem. B, 102, 3586-3616 (1998).
J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, Development and testing of a general Amber force field, J. Comput. Chem., 25, 1157-1174 (2004).

상세보기
D. Kony, W. Damm, S. Stoll, and W. F. Van Gunsteren, An improved OPLS-AA force field for carbohydrates, J. Comput. Chem., 23, 1416-1429 (2002).

상세보기
K. Gaedt and H.-D. H ltje, Consistent valence force-field parameterization of bond lengths and angles with quantum chemical ab initio methods applied to some heterocyclic dopamine D3-receptor agonists, J. Comput. Chem., 19, 935-946 (1998).

상세보기
S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J. Comput. Phys., 117, 1-19 (1995).

상세보기
D. Van Der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, and H. J. C. Berendsen, GROMACS: Fast, flexible, and free, J. Comput. Chem., 26, 1701-1718 (2005).

상세보기
Materials Studio, BIOVIA Inc.: San Diego, CA.
J. C. Phillips, D. J. Hardy, J. D. C. Maia, J. E. Stone, J. V. Ribeiro, R. C. Bernardi, R. Buch, G. Fiorin, J. Henin, W. Jiang, R. McGreevy, M. C. R. Melo, B. K. Radak, R. D. Skeel, A. Singharoy, Y. Wang, B. Roux, A. Aksimentiev, Z. Luthey-Schulten, L. V. Kale, K. Schulten, C. Chipot, and E. Tajkhorshid, Scalable molecular dynamics on CPU and GPU architectures with NAMD, J. Chem. Phys., 153, 044130 (2020).

상세보기
D. A. Case, T. E. Cheatham, T. Darden, H. Gohlke, R. Luo, K. M. Merz, A. Onufriev, C. Simmerling, B. Wang, and R. J. Woods, The Amber biomolecular simulation programs, J. Comput. Chem., 26, 1668-1688 (2005).

상세보기
M. Ding, A. Szymczyk, F. Goujon, A. Soldera, and A. Ghoufi, Structure and dynamics of water confined in a polyamide reverse-osmosis membrane: A molecular-simulation study, J. Membr. Sci., 458, 236-244 (2014).

상세보기
N. Zhang, S. Chen, B. Yang, J. Huo, X. Zhang, J. Bao, X. Ruan, and G. He, Effect of hydrogen-bonding interaction on the arrangement and dynamics of water confined in a polyamide membrane: A molecular dynamics simulation, J. Phys. Chem. B, 122, 4719-4728 (2018).
M. Shen, S. Keten, and R. M. Lueptow, Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations, J. Membr. Sci., 506, 95-108 (2016).

상세보기
Y. Song, F. Xu, M. Wei, and Y. Wang, Water flow inside polamide reverse osmosis membranes: A non-equilibrium molecular dynamics study, J. Phys. Chem. B, 121, 1715-1722 (2017).
Z. E. Hughes and J. D. Gale, A computational investigation of the properties of a reverse osmosis membrane, J. Mater. Chem., 20, 7788-7799 (2010).

상세보기
Y. Luo, E. Harder, R. S. Faibish, and B. Roux, Computer simulations of water flux and salt permeability of the reverse osmosis FT-30 aromatic polyamide membrane, J. Membr. Sci., 384, 1-9 (2011).

상세보기
H. Ebro, Y. M. Kim, and J. H. Kim, Molecular dynamics simulations in membrane-based water treatment process: A systematic overview, J. Membr. Sci., 438, 112-125 (2013).
Y. Xiang, Y. Liu, B. Mi, and Y. Leng, Hydrated polyamide membrane and its interaction with alginate: A molecular dynamics study, Langmuir, 29, 11600-11608 (2013).

상세보기
Z. E. Hughes and J. D. Gale, Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane, J. Mater. Chem., 22, 175-184 (2012).

상세보기
M. S. J. Sajib, Y. Wei, A. Mishra, L. Zhang, K.-I. Nomura, R. K. Kalia, P. Vashishta, A. Nakano, S. Murad, and T. Wei, Atomistic simulations of biofouling and molecular transfer of a cross- linked aromatic polyamide membrane for desalination, Langmuir, 36, 7658-7668 (2020).

상세보기
T. Yoshioka, K. Kotaka, K. Nakagawa, T. Shintani, H.-C. Wu, H. Matsuyama, Y. Fujimura, and T. Kawakatsu, Molecular dynamics simulation study of polyamide membrane structures and RO/FO water permeation properties, Membranes, 8, 127 (2018).

상세보기
D. Cohen-Tanugi and J. C. Grossman, Water desalination across nanoporous graphene, Nano Lett., 12, 3602-3608 (2012).

상세보기
D. Konathan, J. Yu, T. A. Ho, and A. Striolo, Simulation insights for graphene-based water desalination membranes, Langmuir, 29, 11884-11897 (2013).

상세보기
D. Cohen-Tanugi and J. C. Grossman, Mechanical strength of nanoporous graphene as a desalination membrane, Nano Lett., 14, 6171-6178 (2014).

상세보기
S. C. O'Hern, M. S. H. Boutilier, J.-C. Idrobo, Y. Song, J. Kong, T. Laoui, M. Atieh, and R. Karnik, Seletive ionic transport through tunable subnanometer poresin single-layer graphene membranes, Nano Lett., 14, 1234-1241 (2014).
Y. Liu and X. Chen, Mechanical properties of nanoporous graphene membrane, J. Appl. Phys., 115, 034303 (2014).

상세보기
E. Harder, D. E. Walters, Y. D. Bodnar, R. S. Faibish, and B. Roux, Molecular dynamics study of a polymeric reverse osmosis, J. Phys. Chem. B, 113, 10177-10182 (2009).
L. Malaeb and G. M. Ayoub, Reverse osmosis technology for water treatment: State of the art review, Desalination, 267, 1-8 (2011).

상세보기
Z. He, J. Zhou, X. Lu, and B. Corry, Bioinspired graphene nanopores with voltage-tunable ion selectivity for Na + and K + , ACS Nano, 7, 10148-10157 (2013).

표제어: PCR

동의어: Packet Collision Rate

용어 설명 출처 목록 (6)

용어 설명: PCR은 세균 특이성이 있는 primer를 이용하여 적은 수의 세균이 있을지라도 쉽게 검출할 수 있는 유용한 방법이며, 이를 이용하여 구강 내 치면세균막이나 타액에서 직접 세균을 검출할 수 있게 되었다[8].

내보내기 구분	파일저장 인쇄 메일전송
구성항목	기본정보 상세정보 관리번호, 논문명, 저널/프로시딩명, 저자 , 발행년, 권, 호, 시작페이지, 끝페이지, 발행기관 관리번호, 논문명, 대등논문명, 저자 , 저널/프로시딩명, 발행기관, 발행년, 발행언어, 권, 호, 시작페이지, 끝페이지, ISBN, ISSN, 주제분야, 키워드, 초록(한글), 초록(영문), 저자(소속기관)
저장형식	Text(ASCII format) Excel format RefWorks Direct Export RIS format (for Reference Manager, ProCite, EndNote), Scholar's Aids, Mendeley
메일정보	받는사람 (필수) @ 보내는사람 (선택) @ 제목 내용 KISTI 검색결과 이메일 서비스
안내	총 건의 자료가 검색되었습니다. 다운받으실 자료의 인덱스를 입력하세요. (1-10,000) 검색결과의 순서대로 최대 10,000건 까지 다운로드가 가능합니다. 데이타가 많을 경우 속도가 느려질 수 있습니다.(최대 2~3분 소요) 다운로드 파일은 UTF-8 형태로 저장됩니다. 파일의 내용이 제대로 보이지 않을실 때는 웹브라우저 상단의 보기 -> 인코딩 -> 자동선택 여부를 확인하십시오. ~ Text(ASCII format) Excel format

연합인증