Theory Studies on the Intermolecular Interactions of Urea Nitrate with RDX

Six fully optimized geometries of urea nitrate cation and RDX complexes have been obtained with DFT-B3LYP and MP2 methods at the 6-311＋＋G＊＊ level. The intermolecular interaction energies have been calculated with basis set superposition error （BSSE） and zero point energy （ZPE） correction. The nature of intermolecular interaction has been revealed by the analysis of AIM and NBO. The results indicate that the greatest binding energy of urea nitrate with RDX is –82.47kJ/mol. The O–H…O and N–H…O hydrogen bonds are important intermolecular interactions of urea nitrate cation with RDX, and the origin of hydrogen bonds is the oxygen atom offering its lone-pair electrons to the σ（O-H）＊ or σ（O-H）＊ antibonding orbital. The intermolecular interactions strengthen the N–NO2 bond, leading to the reduced sensitivity of urea nitrate and RDX mixture explosive.

Solid-liquid phase equilibrium for the system ammonium polyphosphate-urea ammonium nitrate-potassium chloride-water at 273.2 K

Based on the dynamic method,a quaternary system of ammonium polyphosphate (APP)-urea ammonium nitrate (UAN,CO(NH_(2))_(2)-NH_(4)NO_(3))-potassium chloride (KCl)-H_(2)O and its subsystems (APP-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O,KCl-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O and APP-KCl-H_(2)O) were systematically investigated at the temperature of 273.2 K.Each ternary phase diagram contains one invariant point and three crystallization regions.The crystallization regions are:(1)(NH_(4))_(3)HP_(2)O_(7),(NH_(4))_(4)P_(2)O_(7)and ((NH_(4))_(3)HP_(2)O_(7)+(NH_(4))_(4)P_(2)O_(7)) for APP-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O diagram;(2) KCl,KNO_(3)and(KCl+KNO_(3)) for KCl-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O diagram and (3)(NH_(4))_(3)HP_(2)O_(7),KCl and((NH_(4))_(3)HP_(2)O_(7)+KCl) for APP-KCl-H_(2)O diagram.The quaternary phase diagram of APP-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-KCl-H_(2)O has no quaternary invariant point but includes four solid phase crystallization regions,i.e.,(NH_(4))_(3)HP_(2)O_(7),(NH_(4))_(4)P_(2)O_(7),KNO_(3)and KCl,in which the KNO_(3)region occupies the largest area.The maximum total nutrient content (N+P_(2)O_(5)+K_(2)O) existing as ionic forms in the APP-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O,KCl-[CO(NH_(2))_(2)-NH_(4)NO_(3)]-H_(2)O,APP-KCl-H_(2)O and quaternary systems is 44.70%,32.86%,45.56%and 46.23%(mass),respectively,indicating that the maximum nutrient content can be reached using raw materials of the corresponding systems to prepare liquid fertilizer.In the quaternary system,the content of NH_(4)~+-N ascends with the increase of the total nutrient content,while the contents of NO_(3)^(-)-N and CO(NH_(2))_(2)-N increase with elevated total N.This work can help optimize the operating parameters for the production,storage and transportation of liquid fertilizers.