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As a commonly used nitrification inhibitor, nitrapyrin can significantly improve the utilization of nitrogen in soils. However, the effectiveness of the traditional dosage form of nitrapyrin is reduced by soil adsorption. In this study, nitrapyrin was encapsulated into a melamine-formaldehyde resin microcapsule with good dispersion and release behavior using an in situ polymerization method. The nitrapyrin microcapsules were characterized using Fourier transform infrared spectroscopy, thermogravimetric analysis, scanning electron microscopy, transmission electron microscopy, and particle-size analysis. The results indicated that the microcapsules had a spherical-shell structure, a uniform morphology with nanoscale micropores on the surface, and a decent nitrapyrin loading content (67.19%). Tests revealed that the release behavior of the nitrapyrin microcapsules was outstanding and conformed to the double-release kinetic model. These results of this study indicate that the nitrapyrin microcapsules can be applied as nitrification inhibitors with beneficial environmental effects and high efficacy.

A theoretical investigation has been made on the head-on collision of cylindrical and spherical electron-acoustic solitary waves in a non-Maxwellian plasma composed of stationary ions, cold fluid electrons, and superthermal electrons obeying κ velocity distribution. By using the extended Poincare-Lighthill-Kuo perturbation method, the effects of plasma parameters, especially the superthermal effect on the interaction of colliding solitary waves are studied. It is found that there are both positive and negative colliding phase shifts for each colliding wave in its traveling direction. Also, it is shown that the solitary waves received the largest colliding phase shifts in spherical geometry, followed by the cylindrical and planar geometries.

An assumptive theoretical relationship is suggested to describe the property of molecular atomization energy and energy transfer rate in the initiation of explosions. To investigate the relationship between atomization energy and energy transfer rate, the number of doorway modes of explosives is estimated by the theory of Dlott and Fayer in which the rate is proportional to the number of normal mode vibrations. It was evaluated frequencies of normal mode vibrations of eight molecules by means of density functional theory (DFT) at the b3p86/6-31G(d,p) level. It is found that the number of doorway modes shows a linear correlation to the atomization energies of the molecules, which were also calculated by means of the same method. A mechanism of this correlation is discussed. It is also noted that in those explosives with similar molecular structure and molecular weight, the correlation between the atomization energy and the number of doorway modes is higher.

In this paper, we suggested a theoretical relationship between the property of molecular atomization energy and energy transfer rate in explosive detonation. According to the theory of Dlott and Fayer (J Chem Phys92(6):3798, 1990) some explosives are stable molecules with large energy barriers to chemical reaction in shock or impact initiation, so, a sizable amount of phonon energy must be converted to the molecular internal higher vibrations by multiphonon up pumping. To investigate the relationship between atomization energies and energy transfer rate, the number of doorway modes of explosives is estimated by their theory in which the rate is proportional to the number of normal mode vibrations. We evaluated frequencies of normal mode vibrations of TNB, TNAP, TNA, DATB, TATB, 2,4,6-trinitro-benzylalcohol ( C 7 H 5 N 3 O 7), and TNR by means of density functional theory (DFT) at the B3P86/6-31G(d, p) level. It is found that the number of doorway modes shows a linearly correlation to the atomization energies also calculated by means of DFT at the B3P86/6-31G(d, p) level. Besides, we studied the relation between the number of atoms and atomization energies for these molecules, and confirmed that for those secondary explosives molecules with similar molecular structure and similar molecular weight, the correlation between the atomization energy and the number of doorway modes is higher. This relationship is beneficial to the understanding of the property of explosive in detonation.

Some explosives are stable molecules with large energy barriers to chemical reaction, and in shock or impact initiation, a sizable amount of phonon energy must be converted to the molecular internal higher vibrations by multiphonon up pumping. To investigate the relationship between impact sensitivities and energy transfer rates, the number of doorway modes of explosive molecules is estimated by a simple theory in which the rate is proportional to the number of normal mode vibrations. We evaluated frequencies of normal mode vibrations of 13 explosive molecules which are CHNO nitramine-contained and have not been analyzed previously. The number of doorway modes in the regions of 200–700 cm−1 was evaluated by the direct counting method. For more clear investigation of the relationship we have classified these 13 nitramine explosive molecules, by the number of nitramine group they contained, into two groups. There are eight molecules that contained one nitramine group and five molecules that contained poly-nitramine groups. It is found that the number of doorway modes shows a linearly correlation to the impact sensitivities derived from drop hammer tests. This result is in agreement with that of several previous works. Besides, it is also noted in our study that in those nitramine explosives molecules with similar molecular structure (similar number nitramine group they contained) and similar molecular weight, the correlation between the sensitivity and the number of doorway modes is higher. We found that the vibrational frequency of ω corresponds to nitro group motions of every molecule is contributed to the number of doorway modes in the regions of 200–700 cm−1.

The thermoelastic properties of MgO over a wide range of pressure and temperature are studied using the first-principles plane wave pseudopotential method within the generalized gradient approximation. It is shown that MgO remains in the B1 (NaCl) structure at all pressures existing within the Earth, and transforms into the CsCl-type structure at 397 GPa. The athermal elastic moduli of MgO are calculated, as a function of pressure up to 150 GPa. The calculated results are in excellent agreement with experimental data at zero pressure and compare favorably with other pseudopotential predictions over the pressure regime studied. MgO is found to be highly anisotropic in its elastic properties, with the magnitude of the anisotropy first decreasing between 0 and 20 GPa and then increasing from 20 GPa to 150 GPa. The Cauchy condition is found to be strongly violated in MgO, reflecting the importance of noncentral many-body forces. The thermodynamic properties of MgO are consistent with the experimental data at ambient condition.

The thermochemical properties of the six reactions: (1) N2 + h ν (solar EUV) → N+ + N(4S) + e−, (2) N+ + H2 → NH+ + H, (3) NH+ + H2 → NH+2 + H, (4) NH+2 + H2 → NH+3 + H, (5) NH+3 + H2 → NH+4 + H, and (6) NH+4 + e− → NH3 + H, were theoretically proposed by Atreya in 1986 and were cited in 2003 by Bernard who assumed that this chain reaction would lead to ammonia formation in Titan's atmosphere. The thermochemical properties of these six reactions have been calculated by means of the coupled cluster singles and doubles (CCSD) at the CCSD/cc-pvdz level, and the CCSD/6-311++g(3df,3pd) level, and G2 method. The geometries of the reactants and products of reactions have been optimized, the energies of reactions have been computed. The analysis of the results shows that: (I) The free energies of four reactions among these six reactions are negative. It means that these reactions, namely reactions (1)–(6) except reaction (2), can react spontaneously in Titan's low temperature environment. The converted temperatures of reactions (3) and (5) are 11881.7 and 4596.9 K, respectively. (II) Reaction (2) is an endothermic reaction, its converted temperature is 1797.6 K. When T 1797.6 K , reaction (2) cannot react forward spontaneously. The barrier of reaction (2) is 26.154 kcal mol−1, which is probably too high to allow it to occur in the atmosphere of Titan. The rate for this reaction at 300 K has been calculated, and the value is k = 4.16 × 10 −7 s −1 . (III) The results of the three methods are more or less the same. So it is concluded that this chain reaction cannot be a pathway to lead to ammonia (gas phase) formation in Titan's atmosphere.

The total internal partition sums (TIPS) were calculated for H12C14N with the product approximation. For rotational partition sums Q(rot), the centrifugal distortion corrections were taken into account. The calculation method for the vibrational partition sums Q(vib) is the harmonic oscillator approximation. The line intensities of upsilon2 perpendicular band (0110-0000 transition) of H12C14N were calculated at normal temperatures and several high temperatures by using the calculated partition functions and experimental transition moment squared and Herman-Waills factor coefficients. Results showed that our line intensities data at 296 and 3 000 K are in excellent agreement with the data in HITRAN, which provide a strong support for the calculations of partition function and line intensity at high temperature. Thereby, the line intensities and spectral simulations of upsilon2 perpendicular band at the higher temperatures 4 000 and 5 000 K were presented and the chang in line intensities with the temperature was discussed. For those transitions corresponding to rotational quantum number Jor = 32 (including P, Q and R branch), the line intensities increase when temperature gradually increase from 296 K. The line intensities are up to the largest at around 1000 K and then weaken rapidly. For J32 (also including P, Q and R branch), the line intensities are the largest at 296 K and then weaken rapidly as temperature gradually increase.

The thermodynamic and elastic properties of CaSiO(3) perovskite are investigated at high pressures and temperatures using the plane wave pseudopotential method within the local density approximation. The athermal elastic moduli of CaSiO(3) perovskite are calculated as a function of pressure up to 200 GPa. The calculated results are in excellent agreement with available experimental data at high pressure, and compare favourably with other pseudopotential predictions over the pressure regime studied. It is also found that the elastic anisotropy drops rapidly with the increase of pressure initially, and then decreases more slowly at higher pressures. The thermodynamic properties of CaSiO(3) perovskite are predicted using the quasi-harmonic Debye model for the first time; the heat capacity and the thermal expansion coefficient agree with the observed values at ambient conditions and the other calculations at high pressures and temperatures.