Study of Modification Mechanism of Ultrafine Silica Modified by PAMAM

2012 ◽  
Vol 217-219 ◽  
pp. 252-255
Author(s):  
Jin Tao
Keyword(s):  
Density Functional Theory ◽  
Silicon Dioxide ◽  
Gas Phase ◽  
Density Functional ◽  
Bond Formation ◽  
Pamam Dendrimers ◽  
Functional Theory ◽  
Chemical Bond Formation ◽  
Ultrafine Silica ◽  
Site Types

Ultrafine silicon dioxide were modified by -NH2-teminated poly(amido-amine) (PAMAM) dendrimers to improve their dispersibility in the coatings. The modification mechanism was studied through density functional theory (DFT) in the gas phase. Virous initial configurations of ion bound to PAMAM were established to investigate the structures and the energetics of the complexes. Two stable conformers are found: types A ( is bound to the amine site) and C ( is bound to the amide site). Types A and C indicate the chemical bond formation of Si-N and Si-O, respectively.

Density functional theory modeling of C–Au chemical bond formation in gold implanted polyethylene

2017 ◽  
Vol 19 (42) ◽  
pp. 28897-28906 ◽  
Author(s):  
Andrej Antušek ◽  
Martin Blaško ◽  
Miroslav Urban ◽  
Pavol Noga ◽  
Danilo Kisić ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ion Implantation ◽  
Chemical Bond ◽  
Density Functional ◽  
Bond Formation ◽  
Theoretical Chemistry ◽  
Functional Theory ◽  
Chemical Bond Formation ◽  
Gold Ion

We have studied processes of gold ion implantation in polyethylene (PE) by theoretical chemistry methods.

Exploring chemistry features of favipiravir in octanol/water solutions

2021 ◽  
pp. 1-12
Author(s):  
Halimeh Rajabzadeh ◽  
Ayla Sharafat ◽  
Maryam Abbasi ◽  
Maryam Eslami Gharaati ◽  
Iraj Alipourfard
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Partition Coefficients ◽  
Density Functional ◽  
Water Solution ◽  
Peptide Group ◽  
Functional Theory ◽  
Water Solutions ◽  
Group Rotations ◽  
Heterocyclic Structure

Favipiravir (Fav) has become a well-known drug for medication of patients by appearance of COVID-19. Heterocyclic structure and connected peptide group could make changes for Fav yielding different features from those required features. Therefore, it is indeed a challenging task to prepare a Fav compound with specific features of desired function. In this work, existence of eight Fav structures by tautomeric formations and peptide group rotations were obtained using density functional theory (DFT) optimization calculations. Gas phase, octanol solution, and water solution were employed to show impact of solution on features of Fav besides obtaining partition coefficients (LogP) for Fav compounds. Significant impacts of solutions were seen on features of Fav with the obtained LogP order: Fav-7 >  Fav-8 >  Fav-4 >  Fav-3 >  Fav-2 >  Fav-5 >  Fav-1 >  Fav-6. As a consequence, internal changes yielded significant impacts on features of Fav affirming its carful medication of COVID-19 patients.

scholarly journals Lattice Location of Deuterium in Plasma and Gas Charged Mg Doped GaN

1999 ◽  
Vol 595 ◽  
Author(s):  
W. R. Wampler ◽  
J. C. Barbour ◽  
C. H. Seager ◽  
S. M. Myers ◽  
A. F. Wright ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Lattice Relaxation ◽  
Functional Approach ◽  
Functional Theory ◽  
Ion Channeling ◽  
Total Energies ◽  
Lattice Locations ◽  
Mg Doped

AbstractWe have used ion channeling to examine the lattice configuration of deuterium in Mg doped GaN grown by MOCVD. The deuterium is introduced by exposure to gas phase or ECR plasmas. A density functional approach including lattice relaxation, was used to calculate total energies for various locations and charge states of hydrogen in the wurtzite Mg doped GaN lattice. Results of channeling measurements are compared with channeling simulations for hydrogen at lattice locations predicted by density functional theory.

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