molecular dynamics calculation of critical point
molecular dynamics calculation of critical point
... can best represent the phase diagramnear the critical point compared with other forms of EOS. Molecular Dynamics Calculation of Critical Point of Nickel 19ACKNOWLEDGMENTSupport to this work ... Journal of Thermophysics, Vol. 28, No. 1, February 2007 (© 2006) Molecular Dynamics Calculation of Critical Point of NickelChangrui Cheng1and Xianfan Xu1,2Received: June 28, 2005The critical point ... the Molecular Dynamics Calculation of Critical Point of Nickel 13liquid–gas saturation lines (binodes), as will be seen in the next section.The peak of the two saturation lines is the critical...
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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 thestabilization of local microdomains (e pitopes) of the integralprotein and in a number of post-translational ... distantfrom the side chain of Arg78. The side chain of Arg78 is lesswell defined, as in the case of aqueous solution, because of the absence of interactions with the s ide chains of A sp81 (inthe agonist ... studies of the epitope of MBPtherefore we may conclude that the conformation of epitopes of the integral protein must be affected by post-translational modifications.Docking calculations of the...
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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)1perbase pair [16]. This characteristic property is takenadvantage 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 Phys 23, 327–341.64 Simmerling ... visualization of structure and dynamics of biomolecules and STO – A program for computingstochastic paths. In Modeling of Biomolecular StructureT. Rathinavelan and N. Yathindra Effect of A C mismatch...
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Molecular dynamics simulations of the tensile and melting behaviours of silicon nanowires
... Molecular dynamics simulations of the tensile and melting behaviours of silicon nanowiresYuhang JingÃ, Qingyuan Meng, Wei ZhaoDepartment of Astronautical Science ... 2008PACS:61.46.Km62.25.Àg65.80.+nKeywords:Si nanowires Molecular dynamics TensionMelting behaviourabstractThe tensile and melting behaviours of single crystalline silicon nanowires (SiNWs) are studied using molecular dynamics simulations. ... views of the optimized structures of single crystalline SiNWs.Fig. 2. (a) Load–strain curves of the SiNW with diameter 4.27 nm, simulated at300 K, with strain rate of 0.04%/ps. (b) Snapshots of...
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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 inthese extreme situations. The molecular dynamics (MD)simulation, which solves the movement of atoms ormolecules directly, is capable of revealing the mecha-nism behind the thermal ... simulations of laser materials interaction were reported. Most workwas restricted to systems consisting of a small number of atoms. Qualitative results such as the structural change of the target...
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molecular dynamics simulation of ultrafast laser ablation of fused silica film
... 2008Abstract Ultrafast laser ablation of fused silica is studiedusing molecular dynamics simulations. Ionization and gen-eration of free electrons, absorption of the laser energy byfree 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 851obtained fused silica is analyzed ... in (1), qAis the charge of the ion, k isthe index of structure layer, rkis the distance between theion and the center of layer k, and nkis the number density of free electrons in layer...
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molecular dynamics studies of ultrafast laser induced nonthermal melting
... 2.876 4.312 5.0 Molecular dynamics studies of ultrafast laser-induced nonthermal meltingFig. 2 Snapshots of atomic distributions of (a) laser heating with absorbed laser fluence of 13.1 J/m2and ... 10.1007/s00339-012-7139-4 Molecular dynamics studies of ultrafast laser-induced nonthermalmeltingY. Wang ·X. XuReceived: 20 September 2011 / Accepted: 3 August 2012© Springer-Verlag 2012Abstract Molecular Dynamics ... represents the volume of the computation domain,N is the total number of atoms, and α and β denote two dif-ferent types of atoms. nrαβ→rαβ+drαβis the number of pairs of αβ atoms within...
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molecular dynamics studies of ultrafast laser induced phase and structural change in crystalline silicon
... Molecular dynamics studies of ultrafast laser-induced phase and structural changein crystalline siliconChengjuan Yanga,b, Yaguo Wangb, Xianfan Xub,⇑aSchool 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 andquantitative analyses of ... tools because of its thermal andmechanical properties. Recently, the use of ultrafast laser in mate-rial processing has attracted significant interests, due to a number of advantages of ultrafast...
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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 cr , 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 of atoms 486000 III.1 ... surface of the target by scaling velocities of atoms in cells on the top surface, and the same amount of heat flux is dissipated from the bottom of the target by scaling velocities of atoms...
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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 cr , 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 of atoms 486000 III.1 ... surface of the target by scaling velocities of atoms in cells on the top surface, and the same amount of heat flux is dissipated from the bottom of the target by scaling velocities of atoms...
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