ポリマーに対する水の溶解性のMD解析
阪大院・基礎工○ 向江謙心、小嶋秀和、矢ケ崎琢磨、松林伸幸

n Introduction
ポリマー分離膜：工業的に用いられている分離膜の一種（ex. ガス分離）
Ø 溶解・拡散モデル [1]Ø 透過性能が変化する要因• 膜を形成するポリマーの種類• 透過分子の種類• 微視的なポリマーの集合様態（amorphous, crystal）

実験的には溶解性・拡散性の寄与は測定可能であるが、それらに対する分子論的な解析は困難

crystal集合様態による溶解性・拡散性の差異の分子論的な起源は明らかにされていない

others・・・amorphous

透過性能の制御には、ポリマーと透過分子に対する分子論的な理解が必要[1] Rong Xu, et al., Scientific reports, 12.1 (2022)

分配関数<latexit sha1_base64="cuetCeQSTn0Lf9cjhcJGGYVFiNI=">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</latexit>

K = exp

目的：ポリマーの集合様態による水の溶解性の差異を分子論的に解明

✓

G
RT

◆

<latexit sha1_base64="Vejkd0wHVzwUG4Vy5RcH9GRlFdE=">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</latexit>

G ：溶解自由エネルギーn Methods<latexit sha1_base64="Vejkd0wHVzwUG4Vy5RcH9GRlFdE=">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</latexit>

Ø 溶解自由エネルギー G の算出
Bennett Acceptance Ratio(BAR)法 [3]Ø 対象系<latexit sha1_base64="n95IMqaTXyDuP8D5MhmAQgYys4Y=">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</latexit>

ポリマー：polyethylene (PE)
水：分子数

degree(n)14020amorphous
crystal1

number of polymer
20
140

状態

pure solvent

Ø 構造サンプリング

Intermediate statesolution<latexit sha1_base64="xPUSxu62UQxYLzeMe3N3yGIzonc=">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</latexit><latexit sha1_base64="RimUYTUheVbMnE7BRzvib9fX/GE=">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</latexit>

LJ = 0<latexit sha1_base64="xPUSxu62UQxYLzeMe3N3yGIzonc=">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</latexit>

LJ = 1<latexit sha1_base64="zIOvZhnw25go+d/CS1mUd7ztRaQ=">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</latexit>

amorphous：密度が約0.0025 atom/Å3になるようにポリマーをランダムに配置。その際、水も配置し、初期構造を作成。その後平衡化。

<latexit sha1_base64="jMsa09aoOGb6Sb/hgTOYxNrd800=">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</latexit>

G=

Gi!i+1 =

a
7

b
10

<latexit sha1_base64="TLelHfdlifYxbZQ0gTKp8HWYlIE=">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</latexit>

G( LJ = 1,

elec

hf (Ui Ui+1 + C)ii+1
exp (C)
hf (Ui Ui+1 C)ii◆

elec )<latexit sha1_base64="ddCEPTqfoL0ZdY0SdF08nsCUMWI=">AAACq3ichVFNS+RAEH1GXT9W11m9CIIMO7iMLA4dkVUEQdCDR3UcFY0MnVijwUwSkp5hNMzNk3/AgycFD+4ed28evfgHPPgTxKOCFw/WZALLruhW0+mq1/WqX6VM37FDJcRti9ba1v6ho7Or+2NP76e+1Of+1dCrBBYVLM/xgnVThuTYLhWUrRxa9wOSZdOhNXNvrnG/VqUgtD13Re37tFWWO65dsi2pGCqmhkvZ2uiMUQqkFen1SP9mUM3PGiYpma6N1oupjMiJ2NKvHT1xMkhs0UtdwsA2PFiooAyCC8W+A4mQ1yZ0CPiMbSFiLGDPju8JdXQzt8JZxBmS0T3+7nC0maAux42aYcy2+BWHd8DMNEbEjbgQD+Ja/BR34vnNWlFco6Fln0+zySW/2Hc0mH/6L6vMp8LuH9a7mhVKmIq12qzdj5FGF1aTXz04fshPL49EX8WZuGf9p+JWXHEHbvXROl+i5ZN39Jjct+SYuCb/OR6U/u9YXjur4zn9e25iaSIzO5+MrBND+IIsz2USs1jAIgr8ziF+4Bd+a2NaXtvQjGaq1pJwBvCXafQCoVOdFg==</latexit>

f (x) =

<latexit sha1_base64="Vejkd0wHVzwUG4Vy5RcH9GRlFdE=">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</latexit>

Ø

c
20

G の寄与分割X

1
1 + exp( x)<latexit sha1_base64="ThiaEqr7dTDHjTRI2YUdYD18JsQ=">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</latexit>

C = ln<latexit sha1_base64="TcDfGa4B0ST3gs13MGhVhor46vo=">AAACZHichVFNSwJBGH7cvswsLQmCICQxOskYUtFJqENHP/IDTGR3G21x3V12V8GkP1DXokOngojoZ3TpD3TwDwTR0aBLh17XhSip3mFmnnnmfd55ZkYyVMWyGet6hJHRsfEJ76Rvyj89EwjOzuUtvWnKPCfrqm4WJdHiqqLxnK3YKi8aJhcbksoLUn27v19ocdNSdG3Pbhu83BBrmlJVZNEmKq1VghEWY06Eh0HcBRG4kdKDt9jHAXTIaKIBDg02YRUiLGolxMFgEFdGhziTkOLscxzDR9omZXHKEImt01ijVcllNVr3a1qOWqZTVOomKcOIsid2x3rskd2zF/bxa62OU6PvpU2zNNByoxI4Wci+/6tq0Gzj8Ev1p2cbVWw6XhXybjhM/xbyQN86uuhltzLRzgq7Zq/k/4p12QPdQGu9yTdpnrmEjz4g/vO5h0F+LRZfjyXSiUhyx/0KLxaxjFV67w0ksYsUcnQuxynOcO55FvxCSJgfpAoeVxPCtxCWPgHl1In5</latexit>

Qi ni+1
Qi+1 nin ：サンプル数<latexit sha1_base64="CKtrYPwxiIVR3Wy92iF7Y8/rYP8=">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</latexit>

G( LJ ,

elec = 0) =

GLJ +

Gexc

Gelec +Greo

LJ

density (standard error) after equilibration (kg/m3 )this study
exp.[2]elec = 0) +X

LJ = 1elec = 1

elec = 0[3] C. H. Bennet, J. Comp. Phys., 22 245-268 (1976).

<latexit sha1_base64="gl69699PtqkQn5opEY4O2zAbAKQ=">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</latexit>

amorphous
826.3 (1.7)
850ln<latexit sha1_base64="TLelHfdlifYxbZQ0gTKp8HWYlIE=">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</latexit>

repetition times foreach crystal axis direction

a

1

✓

<latexit sha1_base64="9YI7k7iwvgoiQKi1fL50wLpgSzA=">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</latexit><latexit sha1_base64="zIOvZhnw25go+d/CS1mUd7ztRaQ=">AAACgHichVG7SgNBFD2u7/iK2gg2waBYxbsiKgFBsLH0FRWMhN111MXZB7uTQFxS2PoDFlYKImKj32DjD1j4CWKpYGPhzWZBVNQ7zMyZM/fcOTNj+tIOFdFjk9bc0trW3tGZ6uru6e1L9w+sh145sETB8qQXbJpGKKTtioKylRSbfiAMx5RiwzxYqO9vVEQQ2p67pqq+2HaMPdfetS1DMVVKDxclJ+8YpajoGGo/cCIhhVWrZeYyVEpnKUdxZH4CPQFZJLHkpS9RxA48WCjDgYALxVjCQMhtCzoIPnPbiJgLGNnxvkANKdaWOUtwhsHsAY97vNpKWJfX9ZphrLb4FMk9YGUGo/RAV/RC93RNT/T+a60orlH3UuXZbGiFX+o7Hlp9+1fl8Kyw/6n607PCLmZjrzZ792Omfguroa8cnrys5ldGozE6p2f2f0aPdMc3cCuv1sWyWDlFij9A//7cP8H6ZE6fzk0tT2XnZ5Ov6MAwRjDO7z2DeSxiCQU+9wiXuMGtpmnj2oSmN1K1pkQziC+h5T8AMm2T7A==</latexit>

i ：i 番目の中間状態<latexit sha1_base64="GMM3jMn3ukhPzm1PJ4XeuEbmDh8=">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</latexit>c

G( LJ ,

LJ

<latexit sha1_base64="AhINSJNEGhrxaRGKuQezDUnH14Y=">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</latexit>

crystal：単位格子を下の表にあるように繰り返し、結晶構造を作成した後、水を配置して初期構造を作成。その後平衡化。
bX

elec = 0<latexit sha1_base64="yMBSGTzA/JniJaAbOSpjzpW36VE=">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</latexit>

crystal1029.1 (0.1)
1003

X

G( LJ = 1,

elec ) =elec<latexit sha1_base64="/BNKvs/HuZtbz5gJy8Br4p9pmt0=">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</latexit>

GLJ ：Lennard-Jones（LJ）相互作用の寄与
Gexe ：排除体積効果の寄与<latexit sha1_base64="pCms4wusm7cIfM4xeuezN1czMng=">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</latexit>[2] Mokarizadeh Haghighi, et. al., Polym.
Bull., 77 1681-1694 (2020).

<latexit sha1_base64="If3shibn6Lf5bbwARxvHxPeFae4=">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</latexit>

Gelec：静電相互作用の寄与

n Result and Discussion
Ø 各集合様態における水の溶解性<latexit sha1_base64="ujFZf+V24IpiCJCFkTMaSPKwFNQ=">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</latexit>

Greo：ポリマーの再配向の寄与

Ø 各集合様態における溶解性の寄与分割<latexit sha1_base64="lvn0hveFAf/NRByQBDoOUqPCP8U=">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</latexit>

small

寄与の分割

Gx =

Gxcrystal

Gxamorphoussolubility
large<latexit sha1_base64="IiSr5+Kq+fxtwXZ9HH18mARZxdU=">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</latexit>

Gcrystal >Gamorphous

水分子はamorphous中に比べ、crystal中へ溶解しにくい
実験結果と矛盾がない [4][4] Puleo A, et. Al., Polymer, 30 1357-1366 (1989).

<latexit sha1_base64="VQQyvffn2kUwXe6CYJobbjNwtzE=">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</latexit>

GLJ ：隙間がない結晶構造中で水分子はエネルギー的に不安定化する
Gexc ：規則性を持って分子が配置されている結晶構造は自由体積<latexit sha1_base64="NjRKs78CNyp1EIWcWrSESWBneFw=">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</latexit>が小さいため、排除体積効果により不安定化する<latexit sha1_base64="0jp6AJ3/J8hQKSZKhDwsLOAjU4Y=">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</latexit>n Conclusion

G

elec

<latexit sha1_base64="WfyhvatqPVMEVOD07MZQR8pcorc=">AAACg3ichVHLSsNAFD2N7/qquhEEKRZFEMq0FBVBEBR02VarhVZLEqc1NC+SaUFDd678AReuFETUpf6BG3/AhZ8gLhXcuPA2DYiKekPmnjlzz50zM4qta65g7DEktbV3dHZ194R7+/oHBiNDw5uuVXNUnlMt3XLyiuxyXTN5TmhC53nb4bKh6HxLqS4317fq3HE1y9wQ+zbfNuSKqZU1VRZElSLjxRWuCzkapNUdr2jIYs8xPIdbjUYpEmNx5kf0J0gEIIYg0lbkAkXswoKKGgxwmBCEdchw6SsgAQabuG14xDmENH+do4EwaWtUxalCJrZKY4VmhYA1ad7s6fpqlXbR6XdIGcUke2CX7IXds2v2xN5/7eX5PZpe9ikrLS23S4NHo+tv/6oMygJ7n6o/PQuUMe971ci77TPNU6gtff3g+GV9ITvpTbEz9kz+T9kju6MTmPVX9TzDsycI0wMkvl/3T7CZjCdm46lMKra0EjxFN8YwgWm67zksYQ1p5GjfQ1zhBrdShzQjJaVUq1QKBZoRfAlp8QNhCJVr</latexit>、

Greo： PEが疎水的であるため集合様態による違いが小さいü 水分子はamorphous中に比べ、crystal中へ溶解しにくいü 集合様態による溶解性の差の要因は、主にポリマー中への水分子挿入に伴う排除体積効果によるエネルギー損失であり、次にポリマー分子-水分子間のLJ相互作用による不安定化が寄与している。