Molecular dynamic simulations of the core–shell microsphere of nanosilica grafted by acrylamide acrylic acid copolymer PAMAA: study of its microstructure and interaction between microsphere and additives

2016 ◽  
Vol 40 (6) ◽  
pp. 5143-5151 ◽  
Author(s):  
Shanshan Dai ◽  
Jinghan Zhang ◽  
Tailiang Zhang ◽  
Zhiyu Huang ◽  
Hongping Quan ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Acrylic Acid ◽  
Molecular Dynamic ◽  
Core Shell ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Remarkable Effect ◽  
The Core ◽  
Acid Copolymer ◽  
Acrylic Acid Copolymer

Different additives have a remarkable effect on the microstructure of microsphere in aqueous solution.

Molecular dynamic simulations of interactions between LDH and NO3− intercalates in aqueous solution

2008 ◽  
Vol 69 (5-6) ◽  
pp. 1044-1047 ◽  
Author(s):  
Pierre Tran ◽  
S. Smith ◽  
Hong Zhang ◽  
Zhi P. Xu ◽  
Yunyi Wong ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

Dynamics inN-Isopropylacrylamide-acrylic Acid Copolymer Aqueous Solution from Mechanical Spectroscopy

2012 ◽  
Vol 116 (45) ◽  
pp. 13411-13415
Author(s):  
Huaguang Wang ◽  
Xuebang Wu ◽  
C. S. Liu ◽  
Zhengang Zhu ◽  
Zhuo Ao ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Acrylic Acid ◽  
Mechanical Spectroscopy ◽  
Acid Copolymer ◽  
Acrylic Acid Copolymer

Structure, Dynamics and Solvation of HIV-1 Protease/Saquinavir Complex in Aqueous Solution and Their Contributions to Drug Resistance:  Molecular Dynamic Simulations

2005 ◽  
Vol 45 (2) ◽  
pp. 300-308 ◽  
Author(s):  
Kitiyaporn Wittayanarakul ◽  
Ornjira Aruksakunwong ◽  
Pornthep Sompornpisut ◽  
Vannajan Sanghiran-Lee ◽  
Vudhichai Parasuk ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Drug Resistance ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Structure Dynamics ◽  
Hiv 1

Structure of Styrene/Acrylic Acid Copolymer in Aqueous Solution Determined by Fourier Transform Infrared Spectroscopy

1987 ◽  
Vol 41 (4) ◽  
pp. 590-596 ◽  
Author(s):  
Marek W. Urban ◽  
Jack L. Koenig ◽  
L. B. Shih ◽  
James R. Allaway
Keyword(s):  
Aqueous Solution ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Acrylic Acid ◽  
Benzyl Alcohol ◽  
Fourier Transform Infrared Spectroscopy ◽  
Fourier Transform Infrared ◽  
Conformational Structure ◽  
Acid Copolymer ◽  
Acrylic Acid Copolymer

A random styrene/acrylic acid copolymer has been examined by Fourier transform infrared spectroscopy with the use of the attenuated total reflectance (ATR) technique, in a study of the conformational structure in aqueous solution. The presence of a base in the aqueous solution leads to ionization of the acrylic acid segments and to conformational changes. The ionization is demonstrated by the appearance of asymmetric and symmetric C-O stretching bands of the COO− ion at 1547 and 1407 cm−1. Our results show that the water molecules are coordinated to the COO− ion through the positively charged cations. The acrylic segments of the copolymer are exposed to the aqueous solvent, whereas styrene is surrounded by acrylates. The molecular interactions of the copolymer in the two-phase water and benzyl alcohol system are determined. In the benzyl alcohol phase, the copolymer forms a coil-type structure, with the acrylic acid segments exposed to the aqueous phase. With time, the cations diffuse into the benzyl alcohol phase and cause ionization of the acrylic acid units, resulting in formation of the COO− ions.

Structure, Dynamics and Solvation of HIV-1 Protease/Saquinavir Complex in Aqueous Solution and Their Contributions to Drug Resistance: Molecular Dynamic Simulations.

ChemInform ◽  
2005 ◽  
Vol 36 (22) ◽  
Author(s):  
Kitiyaporn Wittayanarakul ◽  
Ornjira Aruksakunwong ◽  
Pornthep Sompornpisut ◽  
Vannajan Sanghiran-Lee ◽  
Vudhichai Parasuk ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Drug Resistance ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Structure Dynamics ◽  
Hiv 1

First-Principles Analysis of Dissociative Absorption of HF Molecule at SiC Surface Step Edge

2012 ◽  
Vol 717-720 ◽  
pp. 581-584 ◽  
Author(s):  
Kouji Inagaki ◽  
Bui Van Pho ◽  
Kazuto Yamauchi ◽  
Yoshitada Morikawa
Keyword(s):  
Aqueous Solution ◽  
Molecular Dynamic ◽  
Hydrogen Fluoride ◽  
First Principles ◽  
Step Edge ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Surface Step ◽  
Barrier Heights ◽  
Initial Stage

It has been reported that SiC surface can be etched off in a concentrated aqueous solution of hydrogen fluoride with making contacts with Pt plate catalyst, named Catalyst-referred Etching (CARE) [1]. In this report, we present first-principles molecular-dynamic simulations on the initial stage of the etching process. Reaction barrier heights of dissociative absorption reactions of hydrogen fluoride molecule breaking into back-bonds at step edge of 3C-SiC(111) are analyzed.

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