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Conventional pesticide applications repeatedly failed to adequately control mosquito and sandfly populations in desert areas, due to effects of intense heat, blowing sand, ultraviolet light and/or combinations of them under severe environmental conditions. The citronellal was copolymerized with vinyl-POSS to enhance the resistant to ultraviolet radiation and thermal stability. The polymerization process between vinyl-POSS and citronellal were simulated by using Dmol(3) program of MS software based on DFT. The calculation results showed that the double bonds in vinyl-POSS were initiated easily by phenyl radical, at the same time some double bonds in citronellal were also initiated. After the initiation process, the copolymerization between vinyl-POSS initiated by phenyl radical and citronellal was firstly processed. When the double bonds in vinyl-POSS were run out, the self-polymerizations of citronellal were processed.