| J.
Comput. Sci. Eng. Vol. 3 (2012) 1-48 |
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Two
Dimensional Parallel Delaunay Mesh Generations Based on
Multi-core CPU Environment |
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Yu-hang Zeng a, Hai-sheng Li a,
Qiang Caia, Yue-wu Liu b |
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J.
Comput.J. Comput. Sci. Eng. 3 (2012) 113-119-Published
28 October 2012 |
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Abstract:
Based on the traditional parallel Delaunay mesh
generation method, the sub-domain is mapped to the
processor, but it does not consider the adjacency
relationship among the sub-domains. Sub-mesh which
is generated on a single processor usually can be
composed by multiple of nonadjacent sub-domain mesh,
and the number of the sub-mesh nodes shared among
them is massive. According to the problem above, an
improved parallel Delaunay mesh generation algorithm
by using geometric domain decomposition strategy is
proposed. The Delaunay mesh is generated by
decomposing the complex two-dimensional geometric
region into several sub-domains, using OpenMP
technology to assign sub-domain dynamic to different
processors, and calling Delaunay cavity algorithm
for each sub-domain. Experimental results show that
the proposed algorithm for the outer boundary of any
irregular region, the inner boundary is a circular
area can get better quality Delaunay triangular
mesh.
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Keywords:
Parallel Delaunay Mesh,
OpenMP,
Irregular Region,
Decomposition.
 :
Download (free)
CSE-PDF |
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Water-Assisted Proton Transfer of Cyanuric Acid
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Huiqing Ma a, Shihai Yan a,b,
Linlin Baia, Siwei Bi
a |
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J.
Comput. Sci. Eng. 3 (2012) 120-138
-Published
28 October 2012 |
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Abstract:
On the basis of the reliable B3LYP/6-311++G**
approach, the water-assisted proton transfer of
cyanuric acid were explored. Results reveal that
water molecules hold an assisting effect on proton
transfer. In the tautomeric process of the hydrated
cyanuric acid, the protons transfer step by step and
the activation energies decrease gradually. Compared
with the subsequent water molecules attached to
cyanuric acid, the first water molecule donates the
strongest assisting effect. The assisting effect is
not always increasing with the number of water
molecule. Two water molecules in the hydrated
systems are proved to be the optimal number in
assisting the proton transfer. Analysis reveals that
the side water is in favor of the proton transfer.
The formation of the water cluster with two water
molecules in the side chain is most favorable for
proton transfer.
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Keywords:
Water-assisted proton transfer, Cyanuric acid, Density
functional theory density, Tautomeric process.
:
Download (free)
CSE-PDF |
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Advances of Quantum Chemistry Methods in Pharmaceutical
Researches |
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Wei Long, Chunlu Wang, Zewei Zhou and Peixun
Liu |
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J.
Comput.J. Comput. Sci. Eng. 3 (2012)
139-153-Published 28 October 2012 |
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Abstract:
Quantum chemistry, a branch of theoretical
chemistry, applies quantum mechanics and quantum
field theory for chemical researches. In recent
years, quantum chemistry calculation methods have
been increasingly used in all aspects of drug
research field and provided many new methods, tools
and ideas for the development of new drug design.
This article introduced the fundamental principle
and calculation methods of quantum chemistry. The
progress of quantum chemistry methods applied in
different areas of pharmaceutical research was
reviewed, and its application in medicine researches
was also prospected.
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Keywords:
Pharmaceutical Research, Quantum Chemistry, Structure
Identificatio, Spectra Interpretation, Pharmacodynamics,
Pharmacokinetics, Toxicology.
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Download (free)
JCSE-PDF
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Electron-Related Oxidation and Reduction on Imidazole
Trimer |
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YangJun, Ding, PeiYing Cui, BingPing Liu |
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J.
Comput.J. Comput. Sci. Eng. 3 (2012) 154-160 ！
Published 25 October 2012 |
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Abstract:
Density functional theory approach at the
B3LYP/6-311++G(d,p) level is employed for the
investigation about imidazole trimer system with a
special emphasis on the influence upon oxidation and
reduction. The influence upon oxidation occurs
distinctly on proton donor fragment, and the
influence upon reduction is significant for the
proton acceptor fragment. It is easier for the
neutral trimer to accept one electron than to donate
one electron.
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Keywords:
Density functional theory, Geometry optimization,
Oxidation and reduction, NBO charges, Ionization
potential.
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Download (free)
JCSE-PDF |
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