It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field （atomic potential） results in a significant improvement in ...It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field （atomic potential） results in a significant improvement in predict- ing the densities for the α phase crystalline hexahydro-1,3,5-trinitro-l,3,5-triazine （RDX）, and derivation of its high-fidelity Hugoniot locus and Mie-Grfineisen equation of state covering a very wide range of pressures and temperatures. This work can be used to efficiently and accurately predict the thermophysical properties of solid explosives over the pressures and temperatures to which they are subjected, which is a long-standing issue in the field of energetic materials.展开更多
The complete harmonic vibrational force field of dimethylnitramine has been calculated at the Hartree-Fock level using 4-21G basis set.The harmonic force field was then scaled with scale factors previously derived fro...The complete harmonic vibrational force field of dimethylnitramine has been calculated at the Hartree-Fock level using 4-21G basis set.The harmonic force field was then scaled with scale factors previously derived from N-methylnitramine,and the vibrational spectrum of dimethylnitramine was computed.This apriori prediction,made with no reference to observations on dimethylnitramine, agrees with the experimental IR spectrum in gas phase with a mean deviation of 8.4 cm^(-1).Some of the scale factors were reoptimized by fitting of the computed force field to experimental data.The new set of scale factors reduced the mean deviation to 4.5 cm^(-1),and was used to predict the vibrational spectrum of deuterated form of dimethylnitramine(-6D).Dipole moment derivatives were also cal- culated and used to predict infrared intensities which are comparable with experimental values.展开更多
By introducing a vibrating force field into the extrusion process of polymer melt, an experimental equipment of constant velocity type dynamic rheometer of capillary (CVDRC) was designed. A set of experimental procedu...By introducing a vibrating force field into the extrusion process of polymer melt, an experimental equipment of constant velocity type dynamic rheometer of capillary (CVDRC) was designed. A set of experimental procedures was established, by which the dynamic rheological parameters of polymer can be acquired, and a set of data management methods to undergo time-domain or frequency-domain analysis was set up for dynamic rheological data of polymer melt. Meantime, the characterization formula of polymer melt's rheological behavior in a vibrating force field was set up. The instantaneous value of capillary entry pressure, capillary volume flow rate and their phase difference were measured and analyzed, and the melt apparent viscosity, which describes the rheological behavior of polymer melt in a vibrating force field, was obtained.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 11372053,11402031,11221202 and 11172044the Opening Project of the State Key Laboratory of Explosion Science and Technology under Grant No KFJJ14-06M
文摘It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field （atomic potential） results in a significant improvement in predict- ing the densities for the α phase crystalline hexahydro-1,3,5-trinitro-l,3,5-triazine （RDX）, and derivation of its high-fidelity Hugoniot locus and Mie-Grfineisen equation of state covering a very wide range of pressures and temperatures. This work can be used to efficiently and accurately predict the thermophysical properties of solid explosives over the pressures and temperatures to which they are subjected, which is a long-standing issue in the field of energetic materials.
基金Project supported by the National Natural Science Foundation of China.
文摘The complete harmonic vibrational force field of dimethylnitramine has been calculated at the Hartree-Fock level using 4-21G basis set.The harmonic force field was then scaled with scale factors previously derived from N-methylnitramine,and the vibrational spectrum of dimethylnitramine was computed.This apriori prediction,made with no reference to observations on dimethylnitramine, agrees with the experimental IR spectrum in gas phase with a mean deviation of 8.4 cm^(-1).Some of the scale factors were reoptimized by fitting of the computed force field to experimental data.The new set of scale factors reduced the mean deviation to 4.5 cm^(-1),and was used to predict the vibrational spectrum of deuterated form of dimethylnitramine(-6D).Dipole moment derivatives were also cal- culated and used to predict infrared intensities which are comparable with experimental values.
文摘By introducing a vibrating force field into the extrusion process of polymer melt, an experimental equipment of constant velocity type dynamic rheometer of capillary (CVDRC) was designed. A set of experimental procedures was established, by which the dynamic rheological parameters of polymer can be acquired, and a set of data management methods to undergo time-domain or frequency-domain analysis was set up for dynamic rheological data of polymer melt. Meantime, the characterization formula of polymer melt's rheological behavior in a vibrating force field was set up. The instantaneous value of capillary entry pressure, capillary volume flow rate and their phase difference were measured and analyzed, and the melt apparent viscosity, which describes the rheological behavior of polymer melt in a vibrating force field, was obtained.
