362 12,,,, ( nm ),,,,? (h igh im pact po lystyrenes, H IPS) H IPS,, H IPS,, H IPS,,,,,,, 1 H IPS

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1 PRO GR ESS IN CH EM ISTR Y V o l. 12 N o. 4 N ov., ( ) 15 O 64311; T P30 A X (2000) M esosca le Com puter Sim ula tion and Its Applica tion s L i Y ouy ong Guo S en li W ang K a ix uan X u X iaoj ie (Co llege of Chem istry and M o lecu lar Engineering, Pek ing U n iversity, B eijing , Ch ina) Abstract T h is review describes the recen t advances of m eso scale com puter sim u lation. Tw o m eso scale sim u lation m ethods, m esodyn and dissipative particle dynam ics are in troduced. A b rief descrip tion of the au tho rs w o rk is repo rted here. T h is review also describes the app lication s of m eso scale com puter sim u lation in m icelle fo rm ation, co llo idal floc bu ilding, em u lsion s, rheo logy, copo lym er and po lym er b lend m o rpho logy, and the flow th rough po rou s m edia. Key words m eso scale sim u lation; m esodyn; D PD , ,,,,,,,

2 362 12,,,, ( nm ),,,,? (h igh im pact po lystyrenes, H IPS) H IPS,, H IPS,, H IPS,,,,,,, 1 H IPS

3 4 363, (m esodyn) (dissipative particle dynam ics), (m esodyn) 1. 2 ( tim e2dependen t Ginzbu rg2l andau m odel) 2, 2 (N avier2 Stokes), (L angevin), (fluctuation2dissipation theo rem ) [ 1-5 ] F Q,,, Q 0 I (r) I 7 (R 11, R Cs, R nn ), R Cs C s N n 7, s QI [7 ] (r) 6 n C= 1 6N s= 1 D K IsT r7 D(r - R Cs) (1) D K Is, s I 1, 0, T r (O ) 1 (O ) 7 n dr Cs (2) n! + 3nN V nn C= 1 7N s= 1 n!, + += (h 2 B 2Pm ) 1 2, + 3nN [ 6 7, m ] QI [7 ] (r) = Q 0 I (r), 8 = {7 (R 11,..., R nn ) ßQI [7 ] (r) = Q 0 I (r) } (3) 8 7 Q 0 I (r), F [7 ] = T r (7 H id + B ln7 ) + F nid [Q 0 ] (4) H id = 6 n H G C (5) H G C C, a C= 1

4 BH G C = 3 2A6 N 2 (R Cs - R C, s- 1) 2 (6) s= 2 - kb T 7 ln7 F nid [ Q 0 ], 7 F [7 ] 7, U I,, BF [Q] = n ln5 + B - 1 lnn! - 6 I U (r) I QI (r) d r + BF nid [Q] (7) F lo ry2h uggin s EIJ (ßr- F nid [Q] = 1 2 EA A (ßr - r ß) QA (r) QA (r ) + EA B (ßr - r ß) QA (r) QB (r ) + EB A (ßr - r ß) QB (r) QA (r ) + EB B (ßr - r ß) QB (r) QB (r ) d rd r r ß) I r J r EIJ (ßr - r ß) E 0 IJ 3 2Pa e - 3 (r- 2a 2 r (8) ) (9) LI (r) = DF DQI (r) (10), LI (r) =,,,,, - LI (r),, 2 I, J I= - M QI LI+ J I J I ( ) 5QI 5t + ı J I = 0 (11) ( ) 5QI 5t = M ı QI LI + GI (12),,, vb (QA (r, t) + QB (r, t) ) = 1, 5QA 5t vb (13) = M vb ı QA QB [LA - LB ] + G (14)

5 QB 5t = M vb ı QA QB [LB - LA ] - G (15) M M vqa QB, Rou se G, < G(r, t) G(r, t ) > = - < G(r, t) > = 0 (16) 2M vb B D(t - t ) rı D(r - r ) QA QB r (17) 2.,, (1),, ; (2) ; (3) ; (4) F lo ry2h uggin s 3.,, (L angevin), C rank2n icho lson (D PD ) (D PD ), (M D ) ( lattice gas au tom ata), D PD, D PD,,, M D, ( ) ( ) ( ) ( ), 2, ( ),,,

6 366 12, ( ), Hoogerb rugge Koelm an [ 7 ],,,,, D PD, ( ), D PD,, D PD, D PD D PD 1. D PD 5r i 5t = vi, m i 5vi 5t = f i (18) r i vi f i i, m i= 1 2 ; f i = 6 j i (F C ij + F D ij + F D ij) (19) i rc, rc= 1, a ij F C ij = a ij (1 - rij) r d ij rij < 1 0 rij > 1 rij 2 r ij, r d ij i j, F D ij = - CX D (rij) (r d ij ı vij) r d ij rij < 1 0 rij > 1 X D (rij),,, X R (rij), F R ij = - RX R (rij) Fij r d ij rij < 1 0 rij > 1 (20) (21) (22)

7 4 367 Fij (t) delta2 < Fi (t) > = 0 < Fij (t) Fk l (t ) > = (DijDj l + DilDjk) D(t - t ) (23), (, ),, X D (rij) X R (rij), C R E spagno l W arren [ 8 ], X D (rij) X R (rij), ; C R X D (r) = [X R (r) ] 2, R 2 = 2CkBT (24) T, kb, X D (r) = [X R (r) ] 2 = (1 - r) 2, r F 1 (25), D PD,, ( 2 ),, m r 2 c kbt D PD,,,, (r, v, t), D PD (r, v, t) rl = r rc, v l = v kbt m, t g = t m r 2 c kb (26), D PD, 2. 2,, Groo t W arren [ 9 ], R= 8,, R= 3 kbt = 1 kbt = 10, R= 3, 3.,, a ij D PD D PD,, D PD Groo t W arren [ 9 ] (

8 ) (a= 15 30), D PD p = QkBT + AaQ 2 (28) p, Q A= D PD F R ij = - RX R (rij) Fij r d ij rij < 1 0 rij > 1 (300K), J - 1 = , aq kbt = 75,,,, Groo t W arren [ 9 ] Q= 3 D PD, p = 3 a 25kBT ; a 75kBT Q Pluron ic,, p lu ron ic P lu ron ic PEO 2PPO 2PEO, P lu ron ic, P lu ron ic,, equ ivalen t chain p lu ron ic, p lu ron ic,, 2 L 62 (EO ) 6 (PO ) 34 (EO ) 6,L 64 (EO ) 13 (PO ) 30 (EO ) 13, P105 (EO ) 37 (PO ) 58 (EO ) 37, p lu ron ic 50% , 50n s HPO = 0170, L 62, L 64, (29) 2 L 62,L 64, P105 PO

9 4 369 P105 L 62< L 64< P105, PO, P105< L 64< L 62, PO, p lu ron ic PPO, PPO,,,, p lu ron ic, P85 (EO ) 27 (PO ) 39 (EO ) 27 3 PO, PO HPO = ( ), p lu ron ic,,,,,, 200,,, p lu ron ic, ;,,,, 4 (E, P, ) P P = V - 1 H2 I (r) dr - (HI 0 ) 2 (30) V, H 0 I I, H 2 I (r) I P 4, 200, P 4,,

10 370 12, 200,,, 1 2,, [ 11 p lu ron ic ], T he M esodyn sim u lation of the p lu ron ic w ater m ix tu res u sing equ ivalen t chain m ethod [ 12 ] [13 ], Fo resigh t Challenge, 300,M esod yn P ro ject ESPR IT, 150 E sp rit P ro ject,m S I IBM BA SF Shell Chem icals N o rsk H ydro Gron ingen, M esod yn M esod yn 2 M S I M esod yn M S I (U n ilever R esearch) (D PD ) M S I [ 14,M IT I 3000 ] ( ),,,, [ 14 ] 1. (latex seed fo rm ation),, BA SF lu ten so l, BA SF Evers M esod yn

11 4 371 BA SF,, ( BA SF p lu ron ics) 5 ( ) ( ) M esod yn, ( 5) L ap lace 2. (po lym er b lend com patib ilizers),, BA SF BA SF BA SF Evers M esod yn,,, M esod yn, F lo ry2h uggin s ( 6) 6 ( ) A 2B A B M esod yn ( ),,, 3. ( reverse m icelles),,,

12 M esod yn,, BA SF ( 7),, 4. (crit ica l p rocess in detergency) N oel R uddock M o ti L al (D PD ),, D PD, 7 70% A 2B 8 D PD ( 8) B A,, (neck ing), 8,, 5. ( o il w ater su rfactan t system s) M o ti L al, N oel R uddock Rob Groo t (D PD ), ( ) F lo ry2 H uggin s ; 9 (

13 ), 10, Gibb s,,, 6. ( copo lym er phase separation) J. Chem. P hy s., Rob Groo t T im M adden 10 (D PD ),,,,,,, D PD F lo ry2h uggin s,,, Groo t M adden ( 11), 11,,, (1) ; (2)

14 374 12,, (dock ing),, (1), A FM N, (2),, A FM (3), (4), ( ),,,,,,,,

15 4 375 [1 ] V alls T, Farrell J E, P hy ṡ R ev., 1993, E 47, R 36 R 39. [2 ] Kaw akatsu T, Kaw asak i K, Furusaka M, O kabayash i H, Kanaya T, J. Chem. P hy ṡ, 1993, 99, [3 ] Sh inozak ia, Oono Y, P hy ṡ R ev., 1993, E 48, [4 ] C ro ssm C, Hohenberg P C, R ev. M od. P hy ṡ, 1993, 65, [ 5 ] Schm ittm ann B, Zia R K P, P hase T ransitions and C ritical P henom ena (eds Dom b C, L ebow itz J ), 1994, A cadem ic, L ondon. [6 ] Chandler D, Introd uction to M od ern S tatistical M echanics, 1987, O xfo rd U niversity P ress, N ew Yo rk. [7 ] Hoogerbrugge P J, Koelm an J M V A, E u rop hy s. L etṫ, 1992, 19, [8 ] E spagno l P, W arren P, E u rop hy ṡ L etṫ, 1995, 30, [9 ] Groo t R D, W arren P B, J. Chem. P hy ṡ, 1997, 107, [10 ] B icerano J, P red iction of P olym er P rop erties, 2 nd edition, M arcel D ekker, N ew Yo rk, [11 ] (L i Y Y), (Xu X J ), (A cta Ch im ica S inica), 2000, 58 (4), [12 ] L i Y Y, Xu X J, P hy ṡ Chem. Chem. P hy ṡ, 2000, 2, [ 13 ] (L i Y Y), (Xu X J ), (Com p u ters and A pp lied Chem istry ), 1999, 16 (5), [14 ] M S I.

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