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11.
Decomposition of triacetone triperoxide is an entropic explosion 总被引:1,自引:0,他引:1
Dubnikova F Kosloff R Almog J Zeiri Y Boese R Itzhaky H Alt A Keinan E 《Journal of the American Chemical Society》2005,127(4):1146-1159
Both X-ray crystallography and electronic structure calculations using the cc-pVDZ basis set at the DFT B3LYP level were employed to study the explosive properties of triacetone triperoxide (TATP) and diacetone diperoxide (DADP). The thermal decomposition pathway of TATP was investigated by a series of calculations that identified transition states, intermediates, and the final products. Counterintuitively, these calculations predict that the explosion of TATP is not a thermochemically highly favored event. It rather involves entropy burst, which is the result of formation of one ozone and three acetone molecules from every molecule of TATP in the solid state. 相似文献
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Eve Kozari Dr. Mark Sigalov Dr. Dina Pines Dr. Benjamin P. Fingerhut Prof. Dr. Ehud Pines 《Chemphyschem》2021,22(8):716-725
Infrared (IR) absorption in the 1000–3700 cm−1 range and 1H NMR spectroscopy reveal the existence of an asymmetric protonated water trimer, H7+O3, in acetonitrile. The core H7+O3 motif persists in larger protonated water clusters in acetonitrile up to at least 8 water molecules. Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations reveal irreversible proton transport promoted by propagating the asymmetric H7+O3 structure in solution. The QM/MM calculations allow for the successful simulation of the measured IR absorption spectra of H7+O3 in the OH stretch region, which reaffirms the assignment of the H7+O3 spectra to a hybrid-complex structure: a protonated water dimer strongly hydrogen-bonded to a third water molecule with the proton exchanging between the two possible shared-proton Zundel-like centers. The H7+O3 structure lends itself to promoting irreversible proton transport in presence of even one additional water molecule. We demonstrate how continuously evolving H7+O3 structures may support proton transport within larger water solvates. 相似文献
16.
Consider the probability spaceW={−1, 1}
n
with the uniform (=product) measure. Letf: W →R be a function. Letf=Σf
IXI be its unique expression as a multilinear polynomial whereX
I=Π
i∈I
x
i. For 1≤m≤n let
=Σ|I|=m
f
IXI. LetT
ɛ
(f)=Σf
Iɛ|I|
X
I where 0<ɛ<1 is a constant. A hypercontractive inequality, proven by Bonami and independently by Beckner, states that
This inequality has been used in several papers dealing with combinatorial and probabilistic problems. It is equivalent to
the following inequality via duality: For anyq≥2
In this paper we prove a special case with a slightly weaker constant, which is sufficient for most applications. We show
where
. Our proof uses probabilistic arguments, and a generalization of Shearer’s Entropy Lemma, which is of interest in its own
right.
Supported partially by NSF Award Abstract #0071261. 相似文献
17.
We investigate the time evolution of correlations in the Bose-Hubbard model following a quench from the superfluid to the Mott insulator. For large values of the final interaction strength the system approaches a distinctly nonequilibrium steady state that bears strong memory of the initial conditions. In contrast, when the final interaction strength is comparable to the hopping, the correlations are rather well approximated by those at thermal equilibrium. The existence of two distinct nonequilibrium regimes is surprising given the nonintegrability of the Bose-Hubbard model. We relate this phenomenon to the role of quasiparticle interactions in the Mott insulator. 相似文献
18.
Motivated by recent experiments with Bechgaard salts, we investigate the competition between antiferromagnetism and triplet superconductivity in quasi-one-dimensional electron systems. We unify the two orders in an SO(4) symmetric framework, demonstrating the existence of such symmetry in one-dimensional Luttinger liquids. SO(4) symmetry strongly constrains the phase diagram, leading to coexistence regions of antiferromagnetic, superconducting, and normal phases, as observed in (TMTSF)(2)PF(6). We predict a sharp neutron scattering resonance in superconducting samples. 相似文献
19.
Heilpern T Heyman E Timchenko V 《The Journal of the Acoustical Society of America》2007,121(4):1856-1864
A Gaussian beams summation (GBS) algorithm for tracking source excited wave fields in plane stratified media is presented. In the present application the medium is described by layers with constant gradient of the wave speed, and the GB propagators are calculated recursively in a closed form. The algorithm is calibrated for numerical efficacy and accuracy by defining simple physical criteria for choosing the expansion parameters (the beam collimation and the spectral discretization and truncation) that allow for sparse representation of the source-excited angular spectrum of beams. It is validated for a source-excited example in layered media, where it provides a smooth and physically meaningful solution under multipath and caustic conditions and remains accurate for long propagation ranges where phase error tends to accumulate. 相似文献
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