Enols have been found to be important intermediates in the combustion flames of hydrocarbon [C. A. Taatjes et al., Science 308, 1887 (2005)]. The removal mechanism of enols in combustion flame has not been established yet. In this work, the potential energy surface for the unimolecular decomposition of syn-propen-2-ol and H + CH(2)COHCH(2) recombination reactions have been first investigated by CCSD(T) method. The barrier heights, reaction energies, and geometrical parameters of the reactants, products, intermediates, and transition states have been investigated theoretically. The results show that the formation of CH(3)CO + CH(3) via the CH(3)COCH(3) intermediate is dominant for the unimolecular decomposition of syn-propen-2-ol and its branching ratio is over 99% in the whole temperature range from 700 to 3000 K, and its rate constant can be expressed as an analytical form in the range of T=700-3000 K at atmospheric pressure. This can be attributed to the lower energy barrier of this channel compared to the other channels. The association reaction of H with CH(2)COHCH(2) is shown to be a little more complicated than the unimolecular decomposition of syn-propen-2-ol. The channel leading to CH(3)CO + CH(3) takes a key role in the whole temperature range at atmospheric pressure. However at the higher pressure of 100 atm, the recombination by direct formation of syn-propen-2-ol through H addition is important at T<1000 K. In the range of T>1400 K, the recombination channel leading to CH(3)CO + CH(3) turns out to be significant.

Shape and function reconfigurable materials and structures are widely explored for their unique merits. Since wireless communication devices are critical in cutting-edge communication systems, multi-function antennas with reconfigurable capability are highly pursued to meet the requirements of operating under different situations. To address critical problems in the currently explored reconfigurable origami antenna, including antenna durability, performance and structure stability, inaccurate manipulation, insufficient tunable bandwidths, here a novel type of frequency reconfigurable origami antenna is developed coupled with a precisely manipulatable mechanism, followed by manipulation with shape memory alloy springs. By integrating the dipole antenna components, the as-manufactured origami antennas are expected to present continuous frequency reconfiguration capability in the frequency range of 0.95-1.6 GHz, implying a relative broadened tunable operating frequency of 75%. According to the simulated and experimental results, combination of origami antenna design, precise manipulation technology and multi-material 3D printing collectively promises a simple and rapid strategy for achieving advanced continuous frequency reconfigurable antennas, which hold more durable and stable ability in both antenna structures and operating performance.

This article describes a multiparameter calibration model, which improves the accuracy of density functional theory (DFT) for the prediction of standard enthalpies of formation for a large set of organic compounds. The model applies atom based, bond based, electronic, and radical environmental correction terms to calibrate the calculated enthalpies of formation at B3LYP/6-31G(d,p) level by a least-square method. A diverse data set of 771 closed-shell compounds and radicals is used to train the model. The leave-one-out cross validation squared correlation coefficient q(2) of 0.84 and squared correlation coefficient r(2) of 0.86 for the final model are obtained. The mean absolute error in enthalpies of formation for the dataset is reduced from 4.9 kcal/mol before calibration to 2.1 kcal/mol after calibration. Five-fold cross validation is also used to estimate the performance of the calibration model and similar results are obtained.

Owing to the significance in kinetic modeling of the oxidation and combustion mechanisms of hydrocarbons, a fast and relatively accurate method was developed for the prediction of Delta(f)H(298)(o) of alkyl peroxides. By this method, a raw Delta(f)H(298)(o) value was calculated from the optimized geometry and vibration frequencies at B3LYP/6-31G(d,p) level and then an accurate Delta(f)H(298)(o) value was obtained by a least-square procedure. The least-square procedure is a six-parameter linear equation and is validated by a leave-one out technique, giving a cross-validation squared correlation coefficient q(2) of 0.97 and a squared correlation coefficient of 0.98 for the final model. Calculated results demonstrated that the least-square calibration leads to a remarkable reduction of error and to the accurate Delta(f)H(298)(o) values within the chemical accuracy of 8 kJ mol(-1) except (CH(3))(2)CHCH(2)CH(2)CH(2)OOH which has an error of 8.69 kJ mol(-1). Comparison of the results by CBS-Q, CBS-QB3, G2, and G3 revealed that B3LYP/6-31G(d,p) in combination with a least-square calibration is reliable in the accurate prediction of the standard enthalpies of formation for alkyl peroxides. Standard entropies at 298 K and heat capacities in the temperature range of 300-1500 K for alkyl peroxides were also calculated using the rigid rotor-harmonic oscillator approximation.