کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7895035 | 1509996 | 2015 | 36 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors](/preview/png/7895035.png)
چکیده انگلیسی
- Aromaticity is used as a descriptor in QSAR model to describe corrosion inhibition.
- Improved calculation of I and A is correlated well with inhibition efficiencies.
- Binding energies were calculated using a realistic corrosion environment.
- Nonlinear QSAR model was built by support vector machine with radial basis function.
- Six designed benzimidazole molecules are predicted with high inhibition efficiencies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Corrosion Science - Volume 99, October 2015, Pages 76-88
Journal: Corrosion Science - Volume 99, October 2015, Pages 76-88
نویسندگان
Lu Li, Xiuhui Zhang, Shida Gong, Hongxia Zhao, Yang Bai, Qianshu Li, Lin Ji,