The nitrate ester substitution derivatives of prismane were studied at the B3LYP/6-311G＊＊ level. The sublimation enthalpies and heats of formation in gas phase and solid state were calculated. The detonation perform...The nitrate ester substitution derivatives of prismane were studied at the B3LYP/6-311G＊＊ level. The sublimation enthalpies and heats of formation in gas phase and solid state were calculated. The detonation performances were also predicted by using the famous Kamlet-Jacbos equation. Our calculated results show that introducing nitrate ester group into prismane is helpful to enhance its detonation properties. Stabilities were evaluated through the bond dissociation energies, bond order, characteristic heights（H50） and band gap calculations. The trigger bonds in the pyrolysis process of prismane derivatives were confirmed as O–ON2 bond. The BDEs of all compounds were large, so these prismane derivatives have excellent stability consistent with the results of H50 and band gap.展开更多
Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW) is a novel polyazapolycyclic caged polyazidonitramine explosive first synthesized in our laboratory. All of the possible con- formers of TNDAIW are optimized using ...Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW) is a novel polyazapolycyclic caged polyazidonitramine explosive first synthesized in our laboratory. All of the possible con- formers of TNDAIW are optimized using both the AM1 and PM3 methods. TNDAIW is predicted to have more polymorphs than hexanitrohexaazoisowurtzitane (CL-20). The HF/6-31G(d) level of theory is used to investigate the lowest energy structures of D-TNDAIW for both AM1 and PM3. The possible conformers of TNDAIW are predicted to be more stable than epsilon-CL-20 based on the N-NO2 bond lengths. The impact and shock sensitivities of both the possible DA- and DP-TNDAIW are lower than the corresponding ones of epsilon-CL-20. TNDAIW with the possible conformers is estimated to be a promising novel high energy density explosive.展开更多
Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW) is a novel polyazapolycyclic caged polyazidonitramine explosive first synthesized in our laboratory. Two possible conformers of TNDAIW with C_s symmetry were fully ...Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW) is a novel polyazapolycyclic caged polyazidonitramine explosive first synthesized in our laboratory. Two possible conformers of TNDAIW with C_s symmetry were fully optimized using the HF/6-31G(d) level of theory. TNDAIW with the optimized geometries probably exists, and is predicted to be more stable than epsilon-hexanitrohexaazoisowurtzitane (epsilon-CL-20) based on the lengths of N-N, C-C and C-N bonds. The impact and shock sensitivities are lower for the possible conformers of TNDAIW than those for epsilon-CL-20. TNDAIW with the optimized possible conformers is estimated to be a promising novel high energy density explosive.展开更多
Australia has developed extensive policies and guidelines for the management of its water. The City of Salisbury, located within metropolitan Adelaide, South Australia, developed rapidly through urbanisation from the ...Australia has developed extensive policies and guidelines for the management of its water. The City of Salisbury, located within metropolitan Adelaide, South Australia, developed rapidly through urbanisation from the 1970s. Water sensitive urban design principles were adopted to maximise the use of the increased rim-off generated by urbanisation and ameliorate flood risk. Managed aquifer recharge was introduced for storing remediated low-salinity stormwater by aquifer storage and recovery （ASR） in a brackish aquiter for subsequent lrngatlon. Ibis paper outlines now a municipal government has progressively adopted principles of Water Sensitive Urban Design during its development within a framework of evolving national water policies. Salisbury＇s success with stormwater harvesting led to the formation of a pioneering w aterbusiness that includes linking projects from nine sites to provide a non-potable supply of 5 ×10^6 m^3 year. These installations hosted a number of applied research projects addressing well configuration, water quality, reliability and economics and facilitated the evaluation of its system as a potential potable water source. The evaluation showed that while untreated stonnwater contained contaminants, subsurface storage and end-use controls were sufficient to make recovered water sale for public open space irrigation, and with chlorination acceptable lbr third pipe supplies. Drinking water quality could be achieved by adding microfiltration, disinfection with UV and chlorination. The costs that would need to be expended to achieve drinking water safety standards were found to be considerably less than the cost of establishing dual pipe distribution systems. The full cost of supply was determined to be AUD$1.57 m ＂ for non-potable water for pubhc open space lrngatlon much cheaper than mares water, AUD $3.45 m at that time. Producing and storing potable water was found to cost AUDS1.96 to $2.24 m .展开更多
基金supported by the Natural Science Foundation of Guizhou Province(QKJ[2014]2140 and QJTD[2012]052)
文摘The nitrate ester substitution derivatives of prismane were studied at the B3LYP/6-311G＊＊ level. The sublimation enthalpies and heats of formation in gas phase and solid state were calculated. The detonation performances were also predicted by using the famous Kamlet-Jacbos equation. Our calculated results show that introducing nitrate ester group into prismane is helpful to enhance its detonation properties. Stabilities were evaluated through the bond dissociation energies, bond order, characteristic heights（H50） and band gap calculations. The trigger bonds in the pyrolysis process of prismane derivatives were confirmed as O–ON2 bond. The BDEs of all compounds were large, so these prismane derivatives have excellent stability consistent with the results of H50 and band gap.
文摘Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW) is a novel polyazapolycyclic caged polyazidonitramine explosive first synthesized in our laboratory. All of the possible con- formers of TNDAIW are optimized using both the AM1 and PM3 methods. TNDAIW is predicted to have more polymorphs than hexanitrohexaazoisowurtzitane (CL-20). The HF/6-31G(d) level of theory is used to investigate the lowest energy structures of D-TNDAIW for both AM1 and PM3. The possible conformers of TNDAIW are predicted to be more stable than epsilon-CL-20 based on the N-NO2 bond lengths. The impact and shock sensitivities of both the possible DA- and DP-TNDAIW are lower than the corresponding ones of epsilon-CL-20. TNDAIW with the possible conformers is estimated to be a promising novel high energy density explosive.
文摘Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW) is a novel polyazapolycyclic caged polyazidonitramine explosive first synthesized in our laboratory. Two possible conformers of TNDAIW with C_s symmetry were fully optimized using the HF/6-31G(d) level of theory. TNDAIW with the optimized geometries probably exists, and is predicted to be more stable than epsilon-hexanitrohexaazoisowurtzitane (epsilon-CL-20) based on the lengths of N-N, C-C and C-N bonds. The impact and shock sensitivities are lower for the possible conformers of TNDAIW than those for epsilon-CL-20. TNDAIW with the optimized possible conformers is estimated to be a promising novel high energy density explosive.
文摘Australia has developed extensive policies and guidelines for the management of its water. The City of Salisbury, located within metropolitan Adelaide, South Australia, developed rapidly through urbanisation from the 1970s. Water sensitive urban design principles were adopted to maximise the use of the increased rim-off generated by urbanisation and ameliorate flood risk. Managed aquifer recharge was introduced for storing remediated low-salinity stormwater by aquifer storage and recovery （ASR） in a brackish aquiter for subsequent lrngatlon. Ibis paper outlines now a municipal government has progressively adopted principles of Water Sensitive Urban Design during its development within a framework of evolving national water policies. Salisbury＇s success with stormwater harvesting led to the formation of a pioneering w aterbusiness that includes linking projects from nine sites to provide a non-potable supply of 5 ×10^6 m^3 year. These installations hosted a number of applied research projects addressing well configuration, water quality, reliability and economics and facilitated the evaluation of its system as a potential potable water source. The evaluation showed that while untreated stonnwater contained contaminants, subsurface storage and end-use controls were sufficient to make recovered water sale for public open space irrigation, and with chlorination acceptable lbr third pipe supplies. Drinking water quality could be achieved by adding microfiltration, disinfection with UV and chlorination. The costs that would need to be expended to achieve drinking water safety standards were found to be considerably less than the cost of establishing dual pipe distribution systems. The full cost of supply was determined to be AUD$1.57 m ＂ for non-potable water for pubhc open space lrngatlon much cheaper than mares water, AUD $3.45 m at that time. Producing and storing potable water was found to cost AUDS1.96 to $2.24 m .
