Nova Publishers
My Account Nova Publishers Shopping Cart
HomeBooksSeriesJournalsReference CollectionseBooksInformationSalesImprintsFor Authors
            
  Top » Catalog » Journals » International Journal of Chemical Modeling » Volume 5 Issue 2-3 Articles » My Account  |  Cart Contents  |  Checkout   
Quick Find
  
Use keywords to find the product you are looking for.
Advanced Search
What's New? more
Time-Delay Systems: Concepts, Design and Stability Analysis
$85.50
Shopping Cart more
0 items
Information
Shipping & Returns
Privacy Notice
Conditions of Use
Contact Us
Notifications more
NotificationsNotify me of updates to Modeling Parameters of Interest in Sol-Gel Process (pp. 319-325)
Tell A Friend
 
Tell someone you know about this product.
Modeling Parameters of Interest in Sol-Gel Process (pp. 319-325) $45.00
Authors:  Adrian Beteringhe, Maria Zaharescu, and Virgil Badescu
Abstract:
In this study DFT method involving the hybrid density functional (B3LYP) and 6-31G(d) basis set isused to estimate molecular first hyperpolarizability () and dipole moment (g) for the molecular species identified in the first stage of hydrolysis - polycondensation processes and the initial composition of the reaction mixture: Alkoxide: Water: EtOH = 1: 1: 1.75 (HCl, pH = 3.5) (alkoxide = TEOS (tetraethoxysilane)). A comparative study was realized involving the and g values obtained by DFT method and those calculated using two QSPR (Quantitative Structure V Property Relationship) models (equations 4 and 5) obtained by correlation of ҃nand g values obtained by DFT method with the molecular descriptors implemented in the CODESSA program. The QSPR models with four descriptors (equations 4 and 5) have good predictive power and can be used to predict the and g values for other species obtained in sol-gel process. 


Available Options:
Version:
Special Focus Titles
01.Chaliapin and the Jews: The Question of Chaliapin's Purported Antisemitism
02.The Humanities: Past, Present and Future
03.The Poles: Myths and Reality
04.Child-Rearing: Practices, Attitudes and Cultural Differences
05."A Home Away from Home": A Community of International and South African University Students
06.Palliative Care: Oncology Experience from Hong Kong
07.The Enigma of Autism: Genius, Disorder or Just Different?
08.The Collector Mentality: Modernization of the Hunter-Gatherer
09.Face Processing: Systems, Disorders and Cultural Differences
10.Occurrences, Structure, Biosynthesis, and Health Benefits Based on Their Evidences of Medicinal Phytochemicals in Vegetables and Fruits. Volume 8
11.Crystal Growth: Concepts, Mechanisms and Applications
12.The Economic, Social and Political Impact of Mining on Akyem Abuakwa from the Pre-Colonial Era up to 1943

Nova Science Publishers
© Copyright 2004 - 2017

Modeling Parameters of Interest in Sol-Gel Process (pp. 319-325)