کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7884948 | 1509721 | 2017 | 22 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
cemff: A force field database for cementitious materials including validations, applications and opportunities
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مهندسی صنعتی و تولید
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: cemff: A force field database for cementitious materials including validations, applications and opportunities cemff: A force field database for cementitious materials including validations, applications and opportunities](/preview/png/7884948.png)
چکیده انگلیسی
This paper reviews atomistic force field parameterizations for molecular simulations of cementitious minerals, such as tricalcium silicate (C3S), portlandite (CH), tobermorites (model C-S-H). Computational techniques applied to these materials include classical molecular simulations, density functional theory and energy minimization. Such simulations hold promise to capture the nanoscale mechanisms operating in cementitious materials and guide in performance optimization. Many force fields have been developed, such as Born-Mayer-Huggins, InterfaceFF (IFF), ClayFF, CSH-FF, CementFF, GULP, ReaxFF, and UFF. The benefits and limitations of these approaches are discussed and a database is introduced, accessible via a web-link (http://cemff.epfl.ch). The database provides information on the different force fields, energy expressions, and model validations using systematic comparisons of computed data with benchmarks from experiment and from ab-initio calculations. The cemff database aims at helping researchers to evaluate and choose suitable potentials for specific systems. New force fields can be added to the database.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Cement and Concrete Research - Volume 102, December 2017, Pages 68-89
Journal: Cement and Concrete Research - Volume 102, December 2017, Pages 68-89
نویسندگان
Ratan K. Mishra, Aslam Kunhi Mohamed, David Geissbühler, Hegoi Manzano, Tariq Jamil, Rouzbeh Shahsavari, Andrey G. Kalinichev, Sandra Galmarini, Lei Tao, Hendrik Heinz, Roland Pellenq, Adri C.T. van Duin, Stephen C. Parker, Robert J. Flatt, Paul Bowen,