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...
Ngày tải lên: 06/05/2014, 08:54
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...
Ngày tải lên: 07/03/2014, 16:20
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...
Ngày tải lên: 07/03/2014, 21:20
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 à , 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...
Ngày tải lên: 16/03/2014, 15:18
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...
Ngày tải lên: 06/05/2014, 08:54
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...
Ngày tải lên: 06/05/2014, 08:54
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...
Ngày tải lên: 06/05/2014, 08:54
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 .....
Ngày tải lên: 06/05/2014, 08:54
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...
Ngày tải lên: 06/05/2014, 08:55
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...
Ngày tải lên: 06/05/2014, 08:57