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The simulation may be available for this problem, that is, structure of silica gel, arrangement of the hydrophobic molecule and so on.
Molecular dynamics has spread quickly with development of nanotechnology and computer technology in recent years in the fields of mechanical engineering, physics, chemistry and material engineering.
And it seems that surface extension force in the complex structure of silica gel is analyzed by expanding this investigation.
The structure of nano pore model of the silica gel (Fig. 3) is considered to be crystal structure of β-tridymite.
The crystal structure consists of only Si atoms in this model.

The molecular structures of FAME are shown in fig (2)-(5)
Structure of the FAME 3.2.
On the basis of the similarity-intermiscibility theory, the more difference of the molecular structure between solution and solvent, the easier crystallization occurs.
Journal of Fuel Chemistry and Technology, 2005, 33(6): 698-702
IMPACT OF COMPOSITION AND MOLECULAR STRUCTURE UPON THE COLD FLOW PROPERTIES FOR BIODIESEL [J].

In the present work, the structures of the G2-G4 HBPE-Fc were synthesized and characterized by FTIR and 1HNMR and the thermal behaviors and the catalytic performances for thermal decomposition of AP were investigated by TG and DSC techniques.
Results and Discussion Structure and Thermolysis Behaviors of HBPE-Fc.The idealized architectures of G2 HBPE-Fc containing 12 ferrocenyl end groups are showed in figure 1.
The theoretical structures of G3-G4 HBPE-Fc repeat the architectures of G2 HBPE-Fc with 24 and 36 terminal ferrocene groups in G3 and G4 HBPE-Fc respectively.
Fig 1 The theoretical architectures of G2 HBPE -Fc The representative spectra of G2HBPE and G2HBPE-Fc were chosen to present molecular structures in detail.
The repetitive molecular structure diagrams of G2HBPE and G2HBPE-Fc and their representative 1H NMR spectra are showed in figure3 and 4.

Fig. 4 shows that the micro-structure of the polymer-modified RPC materials didn’t significantly change after being soaked in water for 90d, however the structure become more dense from SEM micrographs.
Fig. 8 and 9 show for R and M specimen soaked in 0.3mol/L HCl for 90d , the structures are still very dense,and there is still a large number of a gelatinous material.
It seems that the long-term dipping in sulfate does not damage the structure of RPC and polymer-modified RPC.
Fig. 14 shows the structure of M specimen dipped in 10% Na2SO4 for 90d is denser, gelatinous material wrapped some lamellar crystal-AFt phase.
Taylor: Cement Chemistry (Thomas Telford, London 1997)

Having a low (3/4) Co:Gd concentration ratio and crystallizing in the hexagonal Ho4Co3 type structure [1], Gd4Co3 is a special system.
The effects on the thermoelectric power of such band structure changes were also investigated [9].
X-ray diffraction on the annealed materials revealed a single phase with the Ho4Co3 crystal structure [2].
The changes in electron band structure may explain the reason why no maximum is observed in the thermoelectric power of Gd4Co3.
Gratz, in: Handbook of the Physics and Chemistry of Rare Earths, Vol. 17, Eds.

Nakhon Pathom, 73000, Thailand 4Department of Chemistry, Faculty of Science, Burapha University, Chonburi, 20131, Thailand awatcharinratniyom601@hotmail.com, byotsakitt@hotmail.com, cmink110@hotmail.com, dbiotite59@hotmail.com Keywords: Coal fly ash; Alkali borosilicate glass; Recycling Abstract.
The fly ashes were sintered at different temperatures and analyzed for their compositions and crystal structures.
The crystal structures of fly ash samples were analyzed by X-Ray Diffractometer (XRD), supplied by Bruker D8 Advance.
The mullite (Al6Si2O13) phases appear as the main structure while some peaks detected belong to the quartz (SiO2) structures.
The crystal structures of fly ash are mullite and quartz for sintering temperature below 800 ⁰C.

Structural and Electrical Characterization of Doped Zirconia Nanostructured Fibres Adrian Lowe 1,a, Deborah Eve Kho Siu Chu2 and Li Lu2,b 1School of Engineering, Australian National University, Canberra 0200 Australia 2Department of Mechanical Engineering, National University of Singapore, Singapore 117576 aAdrian.Lowe@anu.edu.au, bluli@nus.edu.sg Keywords: Electrospinning, Zirconia, Electrical Properties, Structure Abstract.
These fibres are seen to be mesoporous in nature and possess a dense outer skin that correlates with the existance of tetragonal structure.
However, it is now known [2] that many metastable structures, including tetragonal zirconia, can be stabilized by merely reducing the average grain size.
The much larger initial charge capacity can be attributed to the high surface area provided by the mesoporous structure that provides more active sites for the irreversible SEI layer formation.
Garvie: Journal of Physical Chemistry, 82, No. 2, 218-224 (1978) [3] D.

The XRD analysis indicates that the as-prepared Chrysotile is a Rhombohedral structures.
Finally, the washed products were haracterized by means of XRD in Rigaku D/MAX 2200.VPC to assess their crystalline structure.
Both pitures clearly show the hollow tubular structure, uniform diameter, and open at both ends, similar to the reference [13].
Tubes in Fig.3a are hollow structure, while tubes in Fig.3b are node-like structure, similar to the bamboo-shaped carbon nanotubes structure, uniform diameter, and open at both ends, similar to the literature [14].
Peng, Chinese Journal of Inorganic Chemistry 22, 1663 (2006)

Preparation and Properties of Polytriphenylamine/Multi-Walled Carbon Nanotube Composite as a Cathode Material for Li-ion Batteries Chang Su1, a, Yinpeng Ye1, b, Xidan Bu1, c, Lihuan Xu1, d and Cheng Zhang1,* 1 State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, International Sci.
In addition, the intensity of bands of the benzenoid structure is much stronger than that of quinoid structure.
All these IR features indicate that a highly crosslinked structure of the PTPAn polymer in the composite is not changed in present of CNT.
As shown in Fig. 2 (a), the PTPAn polymer has a dense packing structure.
It can be ascribed to the prominent structure features of PTPAn/CNT composite (as shown in Fig. 2), which can allow PTPAn better doped and dedoped during redox reaction.

Johansson1 1Department of Physics, Chemistry and Biology, Linköping University, S- 58183 Linköping, Sweden 2MAX-lab, Lund University, S-22100 Lund, Sweden a chavi@ifm.liu.se Keywords: graphene, intercalation, functionalization, doping, electronic structure Abstract.
Introduction The recent realization of two-dimensional graphene sheets has raised enormous interest in trying to make use of their peculiar electronic structure.
The evolution of the Li intercalation, morphology and electronic structure with annealing temperature was monitored using Low Energy Electron Microscopy (LEEM), micro-Low Energy Electron Diffraction (µ-LEED), Photoemission (PES) and also Angle Resolved Photoemission (ARPES) on beam lines I311 and I4 at the MAX laboratory, Lund, Sweden [8-9].