کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1299066 974133 2016 26 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computational characterization and prediction of metal–organic framework properties
ترجمه فارسی عنوان
خصوصیات محاسباتی و پیش بینی خواص چگالی آلی فلزات
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
چکیده انگلیسی


• An introductory review of the computational chemistry methods commonly used in the field of metal–organic frameworks.
• Prediction of crystal structures, geometrical properties and large-scale screening of hypothetical MOFs.
• Thermal, mechanical and electronic properties of MOFs.
• Simulation of adsorption of fluids and fluid mixtures in MOFs.

In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal–organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various properties, either at the quantum chemical level or through classical molecular simulation. We discuss the methods for the prediction of crystal structures, geometrical properties and large-scale screening of hypothetical MOFs, as well as their thermal and mechanical properties. A separate section deals with the simulation of adsorption of fluids and fluid mixtures in MOFs.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Coordination Chemistry Reviews - Volume 307, Part 2, 15 January 2016, Pages 211–236
نویسندگان
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