JOURNAL OF SHANDONG UNIVERSITY(NATURAL SCIENCE) ›› 2018, Vol. 53 ›› Issue (11): 18-25, 34.doi: 10.6040/j.issn.1671-9352.0.2018.031

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Release of the antifoulant in equilibrium swollen polymer: molecular dynamics simulation

Dong-cai CHENG1,2(),Zhi-xiong HUNAG1,*(),Run-tao REN2,Jing-jing WANG2,Zhang-ji YE2,Liang ZHANG3,Yue-ping WANG2   

  1. 1. Technology & Key Laboratory of Special Functional Materials of the Ministry of Education, Wuhan University of Technology, Wuhan 430070, Hubei, China
    2. Science and Technology on Marine Corrosion and Protection Laboratory, Xiamen 361101, Fujian, China
    3. NeoTrident Company, Shanghai 200237, China
  • Received:2018-01-23 Online:2018-11-01 Published:2018-11-14
  • Contact: Zhi-xiong HUNAG E-mail:cdch102504@vip.163.com;Zhixiongh@whut.edu.cn
  • Supported by:
    国家自然科学基金资助项目(51173141);工信部高技术船舶项目

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Abstract:

To investigate the release of the antifouling molecules in equilibrium swelling (ES) states, molecular dynamics (MD) simulation was performed to analyze the diffusion of 4, 5-dichloro-2-n-octyl-4-isothiazolin-3-one (DCOIT) molecule in P(MMA-co-n-BMA) immersed in water. The glass transition temperature (Tg) was simulated in the dry and equilibrium swelling states, and the dynamics of water and the pendant groups in the ES state were investigated, as well as the influence of water content on the local dynamics of water. The diffusion mechanisms of DCOIT were also analyzed. Tg values of three P(MMA-co-n-BMA)s in the ES state are from 14.84, 17.27 K to 21.73 K lower than in the dry state. Water has the higher mobility than the pendant groups by approx. 2 orders of magnitude in ES systems and has dynamic properties on the same level as those of bulk water. The diffusion of a large-mass penetrant can be controlled effectively with water and Tg as the crucial factors, and the diffusion ability of DCOIT is significantly enhanced when the swollen matrix is in the rubbery state.

Key words: antifoulant, molecular dynamics, equilibrium swelling, glass transition temperature, mean-square displacement

CLC Number: 

  • TQ630.1

Table 1

Parameter of the periodic models in ES states"

项目 30：70 40：60 50：50
相对分子质量 12 959.70 12 538.60 12 117.50
吸水率/% 26.31 27.12 27.37
水分子个数 257 260 253

Fig.1

3D structure of the equilibrium swollen P(MMA-co-n-BMA)"

Fig.2

Comparison of Tg for the dry/swollen matrixes (a: The temperature dependence of the specific volume of the dry/swollen matrixes for M50B50. The intersection point of the two lines resulting from a linear regression of the data points corresponding to the glassy and the rubbery state determines the simulated glass transition temperature. To avoid overlap between the curves, the curve in the dry matrix is offset by 0.30 cm3/g)"

Table 2

Comparison of Tg values obtained via two methods"

MMA:n-BMA比率Tg/K
干态 溶胀态
模拟计算 Fox方程计算 模拟计算
30：70 319.98 315.60 298.26
40：60 325.11 323.60 307.84
50：50 329.73 331.90 314.89

Fig.3

The plot of log(MSD) vs. log(time) for the diffusion of water molecules in three ES systems(To avoid overlapping between the curves, the x axis of the MSD curve for M50B50 is moved right by 0.20, and the x axis of the MSD curve for M30B70 is moved left by 0.20)"

Table 3

Self-diffusion coefficients of water and the side chains"

MMA:n-BMA比率 温度/K自扩散系数/10-5(cm2·s-1)
水 聚合物链段
278 0.736 0.000 5
50：50 293 0.813 0.001 2
308 1.226 0.002 8
278 1.230 0.004 7
40：60 293 1.680 0.003 4
308 2.447 0.008 9
278 1.108 0.005 7
30：70 293 1.799 0.007 5
308 2.574 0.012 5

Table 4

Dynamics of waters categorized to BW, LW and FW in different swollen systems"

含水量/% 水分子个数比率/% 自扩散系数/10-5(cm2·s-1)
束缚水 弱束缚水 自由水 束缚水 弱束缚水 自由水
4.27 30 66.67 33.33 0.00 0.048 0.017 —
12.95 100 30.00 50.00 20.00 1.600 1.942 2.022
19.87 167 26.00 48.00 26.00 0.603 — 1.497
27.63 253 24.68 40.26 35.06 2.563 — 2.005
30.86 300 20.00 37.78 42.22 1.092 — 2.962

Fig.4

Max one-dimension displacements of DCOIT molecules from their initial positions at 278, 293, 308 K (a). The right figure (b) is the one-dimension displacements of DCOIT molecules for dry matrix."

Table 5

Comparison of the diffusion coefficient of DCOIT molecules in swollen matrix"

MMA:n-BMA比率 温度/K 自扩散系数/10-6(cm2·s-1)
278 0.102
50：50 293 0.074
308 0.190
278 0.027
40：60 293 0.164
308 0.196
278 0.108
30：70 293 0.224
308 0.313
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