molecular dynamics calculation of critical point
molecular dynamics calculation of critical point
... can best represent the phase diagram
near the critical point compared with other forms of EOS.
Molecular Dynamics Calculation of Critical Point of Nickel 19
ACKNOWLEDGMENT
Support to this work ... Journal of Thermophysics, Vol. 28, No. 1, February 2007 (© 2006)
Molecular Dynamics Calculation of Critical Point
of Nickel
Changrui Cheng
1
and Xianfan Xu
1,2
Re...
Báo cáo khoa học: NMR and molecular dynamics studies of an autoimmune myelin basic protein peptide and its antagonist Structural implications for the MHC II (I-Au)–peptide complex from docking calculations ppt
... alignment of MBP(74–85) with several s pecies of
MBP indicates the important role of Arg78, firstly in the
stabilization of local microdomains (e pitopes) of the integral
protein and in a number of post-translational ... distant
from the side chain of Arg78. The side chain of Arg78 is less
well defined, as in the case of aqueous solution, because of
the absence of interact...
Báo cáo khoa học: Molecular dynamics structures of peptide nucleic acidÆDNA hybrid in the wild-type and mutated alleles of Ki-ras proto-oncogene ppt
... penalty of about 15 kJÆmol
)1
per
base pair [16]. This characteristic property is taken
advantage of in the selective inhibition of gene expres-
sion of a point- mutated gene by appropriate design of
a ... Ciccotti G & Berendsen HJC (1977)
Numerical integration of the Cartesian equations of
motion of a system with constraints: Molecular
dynamics of n-alkanes. J Comp...
Molecular dynamics simulations of the tensile and melting behaviours of silicon nanowires
... Molecular dynamics simulations of the tensile and melting behaviours of
silicon nanowires
Yuhang Jing
Ã
, Qingyuan Meng, Wei Zhao
Department of Astronautical Science ... 2008
PACS:
61.46.Km
62.25.Àg
65.80.+n
Keywords:
Si nanowires
Molecular dynamics
Tension
Melting behaviour
abstract
The tensile and melting behaviours of single crystalline silicon nanowires (SiNWs) are studied...
molecular dynamics simulation of thermal and thermomechanical phenomena in picosecond laser material interaction
... Applications of
Lasers and Electro-Optics, Laser Institute of America,
Orlando, 1999, pp. 219–228.
[11] J.I. Etcheverry, M. Mesaros, Molecular dynamics simula-
tion of the production of acoustic ... questionable in
these extreme situations. The molecular dynamics (MD)
simulation, which solves the movement of atoms or
molecules directly, is capable of revealing the mecha-
n...
molecular dynamics simulation of ultrafast laser ablation of fused silica film
... 2008
Abstract Ultrafast laser ablation of fused silica is studied
using molecular dynamics simulations. Ionization and gen-
eration of free electrons, absorption of the laser energy by
free electrons ... steps:
(a) electrons stay in the sample,
(b) electrons go out of sample,
(c) no ionization
Molecular dynamics simulation of ultrafast laser ablation of fused silica film 85...
molecular dynamics studies of ultrafast laser induced nonthermal melting
... 2.876 4.312 5.0
Molecular dynamics studies of ultrafast laser-induced nonthermal melting
Fig. 2 Snapshots of atomic distributions of (a) laser heating with absorbed laser fluence of 13.1 J/m
2
and ... 10.1007/s00339-012-7139-4
Molecular dynamics studies of ultrafast laser-induced nonthermal
melting
Y. Wang ·X. Xu
Received: 20 September 2011 / Accepted: 3 August 2012
© Springe...
molecular dynamics studies of ultrafast laser induced phase and structural change in crystalline silicon
... Molecular dynamics studies of ultrafast laser-induced phase and structural change
in crystalline silicon
Chengjuan Yang
a,b
, Yaguo Wang
b
, Xianfan Xu
b,
⇑
a
School of Mechanical ... rest of the material remained in an amorphous state. The dif-
ference in the final state was associated with the rate of resolidification and both of the qualitative and
quantitative analyses of .....
molecular dynamics simulation of heat transfer and phase change during
...
excitation of molecules. However, because of the arbitrary
properties chosen in the calculation, their calculation results
were qualitative, and were restricted to small systems with tens
of thousands ... 0.5414 nm
c
r , Cut off distance
0.8515 nm
Size of the sample –
x 48.726 nm
Size of the sample –y 48.726 nm
Size of the sample –z 8.121 nm
Time step 25 fs
Number o...
molecular dynamics simulation of heat transfer and phase change during
...
excitation of molecules. However, because of the arbitrary
properties chosen in the calculation, their calculation results
were qualitative, and were restricted to small systems with tens
of thousands ... 0.5414 nm
c
r , Cut off distance
0.8515 nm
Size of the sample –
x 48.726 nm
Size of the sample –y 48.726 nm
Size of the sample –z 8.121 nm
Time step 25 fs
Number o...