HMX crystal molecular dynamics simulation precision improvement method and single crystal structure preparation method
A technology of molecular dynamics and single crystal structure, applied in the fields of analytical materials, organic chemistry, scientific instruments, etc., can solve the problems that the simulation accuracy of HMX crystal molecular dynamics needs to be further improved, and achieve universal applicability, improved calculation accuracy, The effect of improving the accuracy of structural parameters and density calculations
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Embodiment 1
[0037] This embodiment provides a method for improving the accuracy of HMX crystal molecular dynamics simulation, which specifically includes the following steps:
[0038] Step 1, using the solvent evaporation method to carry out recrystallization preparation of HMX crystals:
[0039] Take 0.2g of HMX and place it in a 500mL beaker, measure 200mL of acetone, place it in a water bath at 30°C, stir it until the explosive is completely dissolved, filter the explosive solution with qualitative filter paper to remove solid impurities, seal it with a plastic film and put it on the plastic Prick 20 small holes with needles on the membrane, and the solvent is naturally volatilized at 298K. When explosive crystals appear in the solution, filter and dry to obtain white HMX crystals;
[0040] Step 2. Select a single crystal for X-ray diffraction experiment:
[0041] Select a single crystal with a size of 0.36×0.29×0.16mm for X-ray diffraction experiment; use Mo Kα ray (λ=0.071073nm), gr...
Embodiment 2
[0049] This embodiment provides a method for improving the accuracy of HMX crystal molecular dynamics simulation, which specifically includes the following steps:
[0050] Step 1, using the solvent evaporation method to carry out recrystallization preparation of HMX crystals:
[0051] Take 0.2g of HMX and place it in a 500mL beaker, measure 200mL of acetone, place it in a water bath at 30°C, stir until the explosives are completely dissolved, filter the explosive solution with qualitative filter paper to remove solid impurities, seal it with a plastic film and place it on the plastic film Prick 20 small holes with a needle, and the solvent is naturally volatilized at 298K. When explosive crystals appear in the solution, filter and dry to obtain white HMX crystals;
[0052] Step 2. Select a single crystal for X-ray diffraction experiment:
[0053] Select a single crystal with a size of 0.36×0.29×0.16mm for X-ray diffraction experiment; use Mo Kα ray (λ=0.071073nm), graphite mo...
Embodiment 3
[0060] This embodiment provides a kind of HMX single crystal structure preparation method, and this method comprises the following steps:
[0061] Step 1, using the solvent evaporation method to carry out recrystallization preparation of HMX crystals:
[0062] Take 0.2g of HMX and place it in a 500mL beaker, measure 200mL of acetone, place it in a water bath at 30°C, stir it until the explosive is completely dissolved, filter the explosive solution with qualitative filter paper to remove solid impurities, seal it with a plastic film and put it on the plastic Prick 20 small holes with needles on the membrane, and the solvent is naturally volatilized at 298K. When explosive crystals appear in the solution, filter and dry to obtain white HMX crystals;
[0063] Step 2. Select a single crystal for X-ray diffraction experiment:
[0064] Select a single crystal with a size of 0.36×0.29×0.16mm for X-ray diffraction experiment; use Mo Kα ray (λ=0.071073nm), graphite monochromator, sca...
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