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11.
Hernandez de la Peña L Gulam Razul MS Kusalik PG 《The journal of physical chemistry. A》2005,109(32):7236-7241
The results of classical and quantum simulations of liquid water over a wide range of temperatures are compared to probe the impact of quantization on the properties of liquid water. We show that, when treated quantum mechanically, water molecules have an enhanced probability of accessing nontetrahedral coordination in the local three-dimensional structure. We discuss how this enhanced probability, also called "effective tunneling", is related to the dynamics of the hydrogen-bond breaking and molecular diffusion in the liquid. We explore in detail how local molecular environments affect the manifestation of quantum effects and identify a previously unreported and apparently unique behavior of the quantum mechanical uncertainty of the water molecule as a function of temperature. The nonmonotonic behavior of the quantum mechanical uncertainty with temperature is shown to be due to the notable strength of the water-water interaction in the condensed phase and becomes further evidence of the importance of the water structure in the properties of this ubiquitous liquid. 相似文献
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OK Yoon WG Hwang JC Choe MS Kim 《Rapid communications in mass spectrometry : RCM》1999,13(14):1515-1521
A technique to investigate photodissociation kinetics on a nanosecond time scale has been devised for molecular ions generated by multiphoton ionization (MPI) using mass-analyzed ion kinetic energy spectrometry. The branching ratio or rate constant has been determined for the photodissociation of the n-butylbenzene, bromobenzene, iodobenzene, and aniline molecular ions generated by MPI at 266 nm. The ion internal energies have been estimated by comparing the measured kinetic data with the previous energy dependence data. The analysis has shown that only those molecular ions generated by two-photon ionization contribute to the photodissociation signals. Around half of the available energy has been found to remain as molecular ion internal energy in the two-photon ionization process. Copyright 1999 John Wiley & Sons, Ltd. 相似文献
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In this paper we analyze the atomic-level structure of solid/liquid interfaces of Lennard-Jones fcc systems. The 001, 011, and 111 faces are examined during steady-state growth and melting of these crystals. The mechanisms of crystallization and melting are explored using averaged configurations generated during these steady-state runs, where subsequent tagging and labeling of particles at the interface provide many insights into the detailed atomic behavior at the freezing and melting interfaces. The interfaces are generally found to be rough and we observe the structure of freezing and melting interfaces to be very similar. Large structural fluctuations with solidlike and liquidlike characteristics are apparent in both the freezing and melting interfaces. The behavior at the interface observed under either growth or melting conditions reflects a competition between ordering and disordering processes. In addition, we observe atom hopping that imparts liquidlike characteristics to the solid side of the interfaces for all three crystal faces. Solid order is observed to extend as rough, three-dimensional protuberances through the interface, particularly for the 001 and 011 faces. We are also able to reconcile our different measures for the interfacial width and address the onset of asymmetry in the growth rates at high rates of crystal growth/melting. 相似文献
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First, the basic concept of the vector derivative in geometric algebra is introduced. Second, beginning with the Fourier transform
on a scalar function we generalize to a real Fourier transform on Clifford multivector-valued functions
Third, we show a set of important properties of the Clifford Fourier transform on Cl3,0 such as differentiation properties, and the Plancherel theorem. Finally, we apply the Clifford Fourier transform properties
for proving an uncertainty principle for Cl3,0 multivector functions. 相似文献
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Relaxation of toroidal discharges is described by the principle of minimum energy dissipation together with the constraint
of conserved global helicity. The resulting Euler-Lagrange equation is solved in toroidal coordinates for an axisymmetric
torus by expressing the solutions in terms of Chandrasekhar-Kendall (C-K) eigenfunctions analytically continued in the complex
domain. The C-K eigenfunctions are obtained as hypergeometric functions that are solutions of scalar Helmholtz equation in
toroidal coordinates in the large aspect-ratio approximation. Equilibria are constructed by assuming the current to vanish
at the edge of plasma. For the m=0, n=0 (m and n are the poloidal and toroidal mode numbers respectively) relaxed states, the magnetic field, current, q (safety factor) and pressure profiles are calculated for a given value of aspect-ratio of the torus and for different values
of the eigenvalue λ
r
0. The new feature of the present model is that solutions allow for both tokamak as well as RFP-like behaviour with increase
in the values of λ
r
0, which is related directly to volt-sec in the experiment. 相似文献
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Helane?MS?Costa Augusto?CV?Freitas Júnior Ian?PG?Amaral Izaura?Y?Hirata Patrícia?MG?Paiva Luiz?B?CarvalhoJr Vitor?Oliveira Ranilson?S?BezerraEmail author 《Chemistry Central journal》2013,7(1):166