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首页> 外文会议>International Conference on Material Science and Engiineering for Sustainable Rural Development >Quantitative Relationship Analysis Of Anionic Surfactan Structures Of Sulfate Group Based On Large Ab Initio Calculations
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Quantitative Relationship Analysis Of Anionic Surfactan Structures Of Sulfate Group Based On Large Ab Initio Calculations

机译：基于大AB初始计算的硫酸根基团结构的定量关系分析

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Detergent has a unique ability to remove impurities, both water-soluble and non-soluble. It is because of the detergent, especially surfactant molecules (surface active agent) that serves to decrease interfacial tension so as to release the dirt on the surface of the material. Common types of surfactants used in detergents are anionic type in the form of sodium lauryl sulfate (C12H25S04Na). Sodium lauryl sulfate (C12H25S04Na) is an anionic surfactant that is used in industrial products such as floor cleaning products, car washing soap, and some household goods such as soap, toothpaste, and shampoo. The development of sulfate anionic surfactant is still performed to obtain a qualified surfactant. One of the parameter to determine the quality of the anionic surfactant is a critical micelle concentration (CMC). But the determination of CMC experimentally is difficult. Therefore, there needs to be a mathematical model to predict the CMC. The aim of this research is to prepare the mathematical equation to calculate the value of the CMC sulfate anionic surfactant class. This research was conducted with the depiction of any anionic sulfate groups to three-dimensional model of the compound, followed by optimizing the structure of the model class sulfate anionic surfactant with Large Ab Initio calculation method. Furthermore, descriptors were analyzed statistically with Multiple Linear Regression method (MLR). The results of statistical calculations show that to calculate the theoretical value of the CMC anionic sulfate groups this QSPR equation can be used : Log CMC = -170.181 -0.383LogP + 0.027RD - 0.008Avdw+0.804qCl - 521.846qC2 n = 10 r2 = 0.996 SE = 0.6777 F = 75.257 PRESS = 0.01217112
机译：洗涤剂具有去除杂质的独特能力，无论是水溶性和非水溶性。这是因为，其用于降低界面张力，从而释放所述材料的表面上的污垢洗涤剂，尤其是表面活性剂分子（表面活性剂）组成。常见类型的用于洗涤剂中的表面活性剂的是在十二烷基硫酸钠（C12H25S04Na）的形式的阴离子型。月桂基硫酸钠（C12H25S04Na）是在工业产品中使用的诸如地板清洁产品，洗车肥皂，以及一些家庭用品，如肥皂，牙膏，香波和阴离子表面活性剂。仍然执行的硫酸盐阴离子表面活性剂的发展，以获得合格的表面活性剂。其中一个参数，以确定所述阴离子表面活性剂的质量是临界胶束浓度（CMC）。但CMC的测定实验是困难的。因此，需要有预测CMC的数学模型。此研究的目的是制备的数学公式来计算CMC硫酸盐阴离子表面活性剂类的值。该研究用任何阴离子硫酸酯基团的描述该化合物的三维模型中进行，随后通过优化模型类硫酸盐阴离子表面活性剂与大从头计算法的结构。此外，描述符用多元线性回归法（MLR）进行统计学分析。统计计算的结果表明，以计算CMC阴离子硫酸盐基团此QSPR方程可以用于的理论值：日志CMC = -170.181 -0.383LogP + 0.027RD - 0.008Avdw + 0.804qCl - 521.846qC2 N = 10，R2 = 0.996 SE = 0.6777 F = 75.257 PRESS = 0.01217112

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