Advances in Computer Simulation of Macromolecule Self2assembly

Transcription

1 PROGRESS IN CHEMISTRY Vol. 16 No. 3 May ( ) O64113 ; O64311 A X(2004) Advances in Computer Simulation of Macromolecule Self2assembly Li Wei 3 3 Han Yongcai Zhang Jinli (School of Chemical Engineering and Technology Tianjin University Tianjin China) Abstract Macromolecules including surfactants can aggregate to form micelles with various shapes in solution and this character makes it widely used in the applications of industrial and living fields. It is significant to study the charac2 ters of aggregation of surfactants especially for the study of aggregation of amphiphilic macromolecules in life sciences and for biomineralization or biomimetic synthesis. In this paper the progress in computer simulation of macromolecules self2assembling is summarized from the thermodynamic and molecular dynamic point of view. Key words macromolecules ; surfactants ; self2assembly ; templates ; molecular dynamics ; simulation ( P ) (DNA ) ; [1 ] ( biomimetic synthesis) [2 3 ] (No ) (No ) 3 3 e2mail edu. cn

2 X Blankschtein 16 ] (XRD) [4 ] (NMR) [5 ] P (STM) [6 ] [7 8 ( ) ] [9 10 ] X Gruen [17 18 ] Dill Flory [19 20 ] Benshaul [21 Gelbart 23 ] 11 ( CMC) ( CMC 2 ) 21 [24 Nagarajan Ruckenstein 26 ] Tanford Tanford [11 ] X g = X1exp g - 0 g - g 0 1 g 0 = X g g 1exp - kt kt ( X 1 ) ( X g ) 0 g g (1) ( 0 g ) tr ; (2) ( 0 g ) def ; ( 3 ) P ln X g = ng0 g + gln X 1 + ln g (1) ( 0 g) int ; (4) ( 0 g ) ster ; (5) RT ( 0 g) elec Tanford 0 g = ( 0 Tanford g) tr + ( 0 g) def + ( 0 g) int + ( 0 g) ster + ( 0 g) elec (3) Nagarajan Ruckenstein [12 13 ] CMC [25 Nagarajan ] [27 ] P P Flo2 ry2huggins W EG [14 () (2)

3 3 433 f Hansson (polyacrylate PA) Ruchenstein [28 ] P Nagarajan Konop [35 ] X na nb = X na A1 X nb B1 exp ( - ( 0 na nb - n A 0 A1 - n B B1)PkT) 0 N B B N W ; (4) CMC mix N N N CMC [29 ] G = N W 0 W + N A 0 A + N B 0 B + 1 n = 2 = 0 N ng mic ( S l c ) + 1 P G = - ktnln C cmc C w - ktnln C cmc + C salt C w X na nb n A n B - Nn + e2 (1 - ) 2 N 2 + G corr (7) R ; X na A1 X nb B1 A B ; 0 na nb 0 A1 B1 0 A B Ruchenstein (C 4 C 7 ) Enders [36 ] Nagarajan Ruckenstein CMC CMC n2 2D2 ; CMC Blankschtein Nagarajan G F G M G I G [29 31 ] sol N A A k B T = G F k B T + G M k B T + G I (8) k B T [36 ] Nagarajan Rucken2 stein kt N W ln X W + N nln X n + G i (5) n = 2 = 0 CMC [ ] Hansson [34 ] P mic s = 0 mic s + surf + int + s el - f p el (6) mic s 0 mic s [37 ] surf int s el p el

4 Bruce 49 ] [38 ] 100 ; (NPT) [39 ] [40 42 ] ( ; ) ALVPSP2125 [43 ] (CPDB CMC = molpl) [50 ] Kuhn [51 ] MD 11 ( atomistic P P simulations) ( CH 2 ) ( CMC ) [52 ] Prabal Lennard2Jones 1226 V LJ ( r ij ) = [52 ] MD 4 ij [ ( ij Pr ij ) 12 - ( ij Pr ij ) 6 ] r ij ij r ij Smit [44 45 ] Lennrd2Jones Prabal ( ) ; 1 nm 1ns Chipot [53 ] P 11 2 Maillet [46 ] [47 CMC ;

5 3 435 Frank [54 ] () NVT Lennard2Jones Bandyopadhyay [55 ] 624 ; DNA Lennard2Jones 926 ; DMPC DNA d (CCAACGTTGG) 2 ( dimyristoyltrimethylammonium pro2 pane DMTAP) ( dimyris2 toylphosphatidylcholine DMPC) DNA (trimethylammonium TAP) ( PC) PC (dissi2 DNA pative particle dynamics DPD) (lattice 2 gas calculations) ( density functional theory DFT) DPD 21 ( coarse grain simulations) DPD (conservative force) (dissipative force) (random force) (off2lattice models) (lattice models) ; ; L2J ( ) [57 ] Lam Zvelindovsky [59 60 ] PEO2PPO2PEO PPO2PEO2 PPO (site) 26 DPD (PP ) 63 Monte Carlo (MC) ] Claesson [62 ] Larson [57 ] MC (PEO) (SDS) (P ) (PP ) (radi2 us of gyration) SDS [56 ] 31 ( mesoscopic simulations) DPD Shelley [58 ] Groot [63 ] DPD [61 ; (Unilever Research)

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