LLM-105在不同溶剂中结晶形貌的分子动力学模拟
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摘要
通过分子动力学模拟研究了2,6-二氨基-3,5-二硝基吡嗪-1-氧化物(LLM-105)在不同溶剂中的晶体形态。结果表明LLM-105在真空中的晶体形态主要由7个晶面决定,分别为(0 2 0),(0 1 1),(1 1 0),(1 0-1),(1 1-1),(1 0 1)和(1 1 1);在二甲基亚砜(DMSO)溶剂中的晶体形态主要是4个晶面,(1 0-1),(1 1 0)(0 1 1)和(0 2 0);而在N,N-二甲基甲酰胺(DMF)溶剂中的晶体形态只有两个晶面,(0 1 1),(1 1-1); LLM-105在不同质量比DMSO/H_2O混合溶剂中的结晶形貌有明显差异,其中DMSO与H_2O比为1∶3时,结晶形貌较为规则,长径比较小,预测结果与实验结果一致;表明了LLM-105在不同溶剂中的结晶形态是可变的。
The crystal morphology of 2,6-diamino-3,5-dinitropyrazine-1-oxide( LLM-105) in different solvents was investigated via molecular dynamics simulations. The results showed that the crystal morphology of LLM-105 in vacuum was dominated by seven faces,( 0 2 0),( 0 1 1),( 1 1 0),( 1 0-1),( 1 1-1),( 1 0 1),and( 1 1 1),while that in dimethyl sulfoxide( DMSO) was dominated by four faces,( 1 0-1),( 1 1 0),( 0 1 1) and( 0 2 0). The crystal morphology of LLM-105 in N,N-dimethylformamide( DMF) was dominated by two faces,( 0 1 1),( 1 1-1). The crystal morphology of LLM-105 in DMSO/H_2O mixed solvents at different mass ratios also significantly different. When the ratio of DMSO to H_2O is 1: 3,the crystal morphology is relatively regular and the aspect ratio is small and the predicted results are in good agreement with the experimental results. The results show that the crystal morphology of LLM-105 is variable in different solvents.
The crystal morphology of 2,6-diamino-3,5-dinitropyrazine-1-oxide( LLM-105) in different solvents was investigated via molecular dynamics simulations. The results showed that the crystal morphology of LLM-105 in vacuum was dominated by seven faces,( 0 2 0),( 0 1 1),( 1 1 0),( 1 0-1),( 1 1-1),( 1 0 1),and( 1 1 1),while that in dimethyl sulfoxide( DMSO) was dominated by four faces,( 1 0-1),( 1 1 0),( 0 1 1) and( 0 2 0). The crystal morphology of LLM-105 in N,N-dimethylformamide( DMF) was dominated by two faces,( 0 1 1),( 1 1-1). The crystal morphology of LLM-105 in DMSO/H_2O mixed solvents at different mass ratios also significantly different. When the ratio of DMSO to H_2O is 1: 3,the crystal morphology is relatively regular and the aspect ratio is small and the predicted results are in good agreement with the experimental results. The results show that the crystal morphology of LLM-105 is variable in different solvents.
引文
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[2]李海波,程碧波,刘世俊,等.LLM-105重结晶与性能研究[J].含能材料,2008,16(6):686-688.
[3]WILLIAMSON D M,GYMER S,TAYLOR N E,et al.Characterisation of the impact response of energetic materials:Observation of a low-level reaction in 2,6-diamino-3,5-dinitropyrazine-1-oxide(LLM-105)[J].Rsc Advances,2016,33(6):27896-27900.
[4]布汝朋,周小清,李洪珍,等.LLM-105在二甲基亚砜中的结晶介稳区研究[J].含能材料,2017,25(6):479-485.
[5]徐文峥,庞兆迎,王晶禹,等.超声辅助喷雾法制备超细高品质HMX及其晶型控制[J].含能材料,2018(3).
[6]FATHOLLAHI M,MOHAMMADI B,MOHAMMADI J.Kinetic investigation on thermal decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine(RDX)nanoparticles[J].Fuel,2013,104(9):95-100.
[7]王彦群,王军,杨光成.CF_3SO_3H/H_2O喷射结晶制备纳米TATB[J].含能材料,2016,24(10):969-972.
[8]高峰,黄辉,黄明,等.碳酸丙烯酯中HMX结晶形貌及其机理[J].含能材料,2012,20(5):575-578.
[9]DUAN Xiaohui,WEI Chunxue,LIU Yonggang,et al.A molecular dynamics simulation of solvent effects on the crystal morphology of HMX[J].Journal of Hazardous Materials,2010,174(1):175-180.
[10]CHEN Gang,XIA Mingzhu,WU Lei,et al.A study of the solvent effect on the morphology of RDX crystal by molecular modeling method[J].Journal of Molecular Modeling,2013,19(12):5397-5406.
[11]WANG Junying,JIN Shaohua,CHEN Shusen,et al.Molecular dynamic simulations for FOX-7 and FOX-7 based PBXs[J].Journal of Molecular Modeling,2018,24(7):145.
[12]XIONG Shuling,CHEN Shusen,JIN Shaohua,et al.Additives Effects on Crystal Morphology of Dihydroxylammonium5,51-Bistetrazole-1,11-diolate by Molecular Dynamics Simulations[J].Journal of Energetic Materials,2016,34(4):384-394.
[13]任晓婷,叶丹阳,丁宁,等.溶剂效应对FOX-7晶体形貌影响的分子动力学模拟研究[J].兵工学报,2015,36(2):272-278.
[14]陈刚,王风云.RDX晶体形貌的分子模拟与预测[J].含能材料,2013(5):583-588.
[15]陈芳,刘圆圆,王建龙,等.混合溶剂对β-HMX结晶形貌影响的分子动力学模拟(英文)[J].物理化学学报,2017,33(6):1140-1148.
[16]HARTMAN P.The attachment energy as a habit controlling factor.III.Application to corundum[J].Journal of Crystal Growth,1980,49(1):166-170.
[17]YAN Tao,WANG Jianhua,LIU Yucun,et al.Growth and morphology of 1,3,5,7-tetranitro-1,3,5,7-tetraazacy-clooct ane(HMX)crystal[J].Journal of Crystal Growth,2015,430:7-13.
[18]HAMMOND R B,KLIMENTINAPENCHEVA A,ROBERTSK J.A Structural Kinetic Approach to Model Face-Specific Solution/Crystal Surface Energy Associated with the Crystallization of Acetyl Salicylic Acid from Supersaturated A-queous/Ethanol Solution[J].Crystal Growth&Design,2006(6):1324-1334.
[19]HAMMOND R B,PENCHEVA K,V.RAMACHANDRANA,et al.Application of Grid-Based Molecular Methods for Modeling Solvent-Dependent Crystal Growth Morphology:Aspirin Crystallized from Aqueous Ethanolic Solution[J].Crystal Growth&Design,2007,7(9):1571-1574.
[20]ZHAO Qianli,LIU Ning,WANG Bozhou,et al.A Study of Solvent Selectivity on the Crystal Morphology of FOX-7 via the Modified Attachment Energy Model[J].Rsc Advances,2016,64(6):59784-59793.
[21]武春磊.溶剂极性对炸药共晶的影响研究[D].太原:中北大学,2018.