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首页> 外文期刊>The Journal of Chemical Physics >Monte Carlo simulation of a film growth with reactive hydrophobic,polar,and aqueous components by a covalent bond fluctuating model
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Monte Carlo simulation of a film growth with reactive hydrophobic,polar,and aqueous components by a covalent bond fluctuating model

机译：通过共价键波动模型对具有反应性疏水，极性和水性组分的薄膜生长进行蒙特卡洛模拟

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Using a bond fluctuating model (BFM),Monte Carlo simulations are performed to study the film growth in a mixture of reactive hydrophobic (H) and hydrophilic (P) groups in a simultaneous reactive and evaporating aqueous (A) solution on a simple three dimensional lattice.In addition to the excluded volume,short range phenomenological interactions among each constituents and kinetic functionalities are used to capture their major characteristics.The simulation involves thermodynamic equilibration via stochastic movement of each constituent by Metropolis algorithm as well as cross-linking reaction among constituents with evaporating aqueous component.The film thickness (h) and its interface width (W) are examined with a reactive aqueous solvent for a range of temperatures (T).Results are compared with a previous study [Yang et al.Macromol.Theory Simul.15,263 (2006)] with an effective bond fluctuation model (EBFM).Simulation data show a much slower power-law growth for h and W with BFM than that with EBFM.With BFM,growth of the film thickness can be described by h propor.to t~(gamma),with a typical value gamma1 approx= 0.97 in initial time regime followed by gamma2 approx= 0.77 at T=5,for example.Growth of the interface width can also be described by a power law,W propor.to t~(beta),with beta1 = 0.40 initially and beta2 = 0.25 in later stage.Corresponding values of the exponents with EBFM are much higher,i.e.,gamma1 approx= 1.84,gamma2 approx= 1.34 and beta1 approx= 1.05,beta2 approx = 0.60 at T=5.Correct restrictions on the bond length with the excluded volume used with BFM are found to have a greater effect on steady-state film thickness (h_s) and the interface width (W_s) at low temperatures than that at high temperatures.The relaxation patterns of the interface width with BFM seem to change noticeably from those with EBFM.A better relaxed film with a smoother surface is thus achieved by the improved cross-linking covalent bond fluctuation model which is more realistic in capturing appropriate details of systems such as polyurethane film.The steady-state film thickness increases monotonically with the temperature possibly with two logarithmic dependences.The equilibrium interface width shows a nonmonotonic dependence: on increasing the temperature,W_s seems to increase slowly before it begins to decay W_s=4.12-1.39 ln(T).
机译：使用键波动模型（BFM），进行蒙特卡洛模拟，以研究在简单的三维同时具有反应性和蒸发性水溶液（A）的情况下，在反应性疏水（H）和亲水性（P）的混合物中膜的生长除了排除体积外，每个成分之间的短时现象相互作用和动力学功能还用于捕获其主要特征。模拟包括通过Metropolis算法通过每个成分的随机运动以及各个成分之间的交联反应进行热力学平衡用反应性水性溶剂在一定温度（T）范围内检查薄膜厚度（h）及其界面宽度（W）。将结果与先前的研究进行比较[Yang等，Macromol.Theory Simul [15,263（2006）]具有有效的键波动模型（EBFM）。仿真数据显示，使用BFM的h和W的幂律增长远慢于对于BFM，薄膜厚度的增长可以用h表示成t〜γ，在初始时间范围内典型值gamma1大约= 0.97，然后在T = 5时gamma2大约= 0.77，对于界面宽度的增长也可以用幂律来描述，W约等于t〜β，初始为beta1 = 0.40，后期为beta2 = 0.25.EBFM指数的相应值要高得多，例如，在T = 5时，γ1大约= 1.84，γ2大约= 1.34，β1大约= 1.05，β2大约= 0.60。发现对键长的正确限制以及BFM使用的排除体积对稳态的影响更大低温下的膜厚（h_s）和界面宽度（W_s）比高温下的膜宽和界面宽度（W_s）明显改变。通过改进的交联共价键波动模型，该模型更加现实c捕获聚氨酯膜等系统的适当细节。稳态膜厚度随温度单调增加，可能有两个对数依赖关系。平衡界面宽度显示出非单调依赖关系：随着温度的升高，W_s似乎在其之前缓慢增加。开始衰减W_s = 4.12-1.39 ln（T）。

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