Rotational spectra of propargyl alcohol dimer: A dimer bound with three different types of hydrogen bonds

Pure rotational spectra of the propargyl alcohol dimer and its three deuterium isotopologues have been observed in the 4 to 13 GHz range using a pulsed-nozzle Fourier transform microwave spectrometer. For the parent dimer, a total of 51 transitions could be observed and fitted within experimental uncertainty. For two mono-substituted and one bi-substituted deuterium isotopologues, a total of 14, 17, and 19 transitions were observed, respectively. The observed rotational constants for the parent dimer A = 2321.8335(4) MHz, B = 1150.4774(2) MHz, and C = 1124.8898(2) MHz] are close to those of the most stable structure predicted by ab initio calculations. Spectra of the three deuterated isotopologues and Kraitchman analysis positively confirm this structure. Geometrical parameters and ``Atoms in Molecules'' analysis on the observed structure reveal that the two propargyl alcohol units in the dimer are bound by three different types of hydrogen bonds: O-H center dot center dot center dot O, O-H center dot center dot center dot pi, and C-H center dot center dot center dot pi. To the best of our knowledge, propargyl alcohol seems to be the smallest molecule forming a homodimer with three different points of contact. (C) 2014 AIP Publishing LLC.

Driving force of water entry into hydrophobic channels of carbon nanotubes: entropy or energy?

Spontaneous entry of water molecules inside single-wall carbon nanotubes (SWCNTs) has been confirmed by both simulations and experiments. Using molecular dynamics simulations, we have studied the thermodynamics of filling of a (6,6) carbon nanotube in a temperature range from 273 to 353K and with different strengths of the nanotube-water interaction. From explicit energy and entropy calculations using the two-phase thermodynamics method, we have presented a thermodynamic understanding of the filling behaviour of a nanotube. We show that both the energy and the entropy of transfer decrease with increasing temperature. On the other hand, scaling down the attractive part of the carbon-oxygen interaction results in increased energy of transfer while the entropy of transfer increases slowly with decreasing the interaction strength. Our results indicate that both energy and entropy favour water entry into (6,6) SWCNTs. Our results are compared with those of several recent studies of water entry into carbon nanotubes.

A Quantitative Analysis of the Effect of Laser Transformation Hardening on Crack Driving Force in Steels

A mechanical model of a laser transformation hardening specimen with a crack in the middle of the hardened layer is developed to quantify the effects of the residual stress and hardness gradient on crack driving force in terms of J-integral. It is assumed

High-Resolution Finite Compact Difference Schemes for Hyperbolic Conservation Laws

A finite compact (FC) difference scheme requiring only bi-diagonal matrix inversion is proposed by using the known high-resolution flux. Introducing TVD or ENO limiters in the numerical flux, several high-resolution FC-schemes of hyperbolic conservation law are developed, including the FC-TVD, third-order FC-ENO and fifth-order FC-ENO schemes. Boundary conditions formulated need only one unknown variable for third-order FC-ENO scheme and two unknown variables for fifth-order FC-ENO scheme. Numerical test results of the proposed FC-scheme were compared with traditional TVD, ENO and WENO schemes to demonstrate its high-order accuracy and high-resolution.

Practical Criterion for Universal Laws and Practical Methods for Construction of Co-variance Sets

给出相对论力学中普遍定律的实用判别法和协变集的实用构造法,还给出实现非普遍定律的“可导出性”的一种实用方法．

Effect of a laser pre-quenched steel substrate surface on the crack driving force in a coating-steel substrate system

A mechanical model of a coating/laser pre-quenched steel substrate specimen with a crack oriented perpendicular to the interface between the coating and the hardened layer is developed to quantify the effects of the residual stress and hardness gradient on the crack driving force in terms of the J-integral. It is assumed that the crack tip is in the middle of the hardened layer of the pre-quenched steel substrate. Using a composite double cantilever beam model, analytical solutions can be derived, and these can be used to quantify the effects of the residual stress and the hardness gradient resulting from the pre-quenched steel substrate surface on the crack driving force. A numerical example is presented to investigate how the residual compressive stress, the coefficient linking microhardness and yield strength and the Young's modulus ratio of the hardened layer to the coating influence the crack driving force for a given crack length. (C) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Experimental laws of cratering for hypervelocity impacts of spherical projectiles into thick target

It is shown in this paper that the laws of cratering in a thick target under hypervelocity impact by a spherical projectile can be approximately expressed by the so-called iso-deviation law and a 2/3 power law. Moreover, hypervelocity impact should be characterized by the isotropic expansion of a crater. In the special case, when the projectile and target are of the same material, the laws mentioned above reduce to the result of a semi-spherical crater and the energy criterion. Generally speaking, a semi-spherical crater and the energy criterion are both approximations, which only take projectile density and target strength into account, and can be used for a rough estimation on the order of magnitude. The inconsistency in various fitted power laws in the literature was also clarified and explained in the paper.

A unified law of motion of lithospheric plates and the driving mechanism

From observed data on lithospheric plates, a unified empirical law for plate motion,valid for continental as well as oceanic plates, is obtained in the following form: The speedof plate motion U depends linearly on a geometric parameter T_d, ratio of the sum of effectiveridge length and trench arc length to the sum of area of continental part of plate and total areaof cold sinking slab. Based on this unified law, a simple mechanical analysis shows that, themain driving forces for lithospheric plates come from push along the mid-ocean ridge andpull by the cold sinking slab, while the main drag forces consist of the viscous traction beneaththe continental part of plate and over both faces of the sinking slab. Moreover, the specific-push along ridge and pull by slab are found to be of equal magnitude.