The internal infestation of citrus caused by pests and diseases is difficult to detect by surface characteristics.However, the composition and content of volatile substances within citrus can change with the infestation of pests and diseases.Studying the distribution and dispersion of newly produced or disappearing volatiles in the air near the infestation can provide a basis for internal quality testing of citrus.This paper studied the diffusion motion of newly generated volatiles represented by β-elemene and hexanol and vanished volatiles represented by α-terpineol in the air system based on the molecular dynamics simulation method.This paper studied the diffusion movement of newly generated volatile substances and disappeared volatile substances in the air system based on the molecular dynamics simulation method.β-elemene and hexanol represented newly generated volatiles and α-terpineol represented vanished volatiles.The simulation results showed that the interaction energy of air with hexanol was stronger, while the interaction energy of air with β-elemene and α-terpineol was weaker.The trajectories and velocities of hexanol, β-elemene, and α-terpineol in the air were different.There was a positive correlation between the moving distance of the center of mass of hexanol, β-elemene, and α-terpineol in the air, as well as the diffusivity and interaction energy. The larger the interaction energy, the larger the diffusion velocity and displacement of the center of mass.This study provides a reference value for internal quality testing of citrus.
[1] 温晗秋子, 郑永强, 刘杨.柑橘大数据研究与应用[J].农业大数据学报, 2021(1):33-44.
WEN H, ZHENG Y Q, LIU Y. Construction and application of a big data platform for intelligent apiculture. Journal of Agricultural Big Data, 2021(1): 33-44.
[2] 奎国秀, 祁春节.我国柑橘产业生产贸易的变化及机遇与挑战[J].中国果树, 2021(6):93-97.
KUI G X, QI C J.Changes, opportunities and challenges of citrus production and trade in China[J].China Fruits, 2021(6):93-97.
[3] 霍斐尔. 黄龙病菌对寄主植物淀粉代谢相关酶的影响及检测技术研究. 广州: 华南农业大学, 2016.
HUO F E. Effect of Huanglong pathogen on enzymes related to starch metabolism in host plants and its detection technology. Guangzhou: South China Agricultural University, 2016.
[4] 胡梓妍, 刘伟, 何双, 等.基于HS-SPME-GC-MS法分析3种金橘的香气挥发性成分[J].食品科学, 2021, 42(16):176-184.
HU Z Y, LIU W, HE S, et al.Analysis of volatile components in three varieties of kumquat by headspace solid phase microextraction-gas chromatography-mass spectrometry[J].Food Science, 2021, 42(16):176-184.
[5] 李莹. 基于电子鼻的苹果品质无损检测研究[D].杨凌:西北农林科技大学, 2014.
LI Y.Non-destructive testing of apple quality based on electronic nose[D].Yangling:Northwest Agriculture & Forestry University, 2014.
[6] 赵江丽, 何近刚, 岳盈肖, 等.1-甲基环丙烯对‘香水’梨果实品质和挥发性成分及相关基因表达的影响[J].食品科学, 2022,43(15):209-217.
ZHAO J L, HE J G, YUE Y X, et al.Effect of 1-MCP on quality and volatile organic components and related gene expression in ‘Xiangshui’ pear[J].Food Science, 2022,43(15):209-217.
[7] CECCARELLI A, FARNETI B, FRISINA C, et al.Harvest maturity stage and cold storage length influence on flavour development in peach fruit[J].Agronomy, 2018, 9(1):10.
[8] HIJAZ F, GMITTER JR F G, BAI J H, et al.Effect of fruit maturity on volatiles and sensory descriptors of four mandarin hybrids[J].Journal of Food Science, 2020, 85(5):1 548-1 564.
[9] 肖作兵, 蒋新一, 牛云蔚.水果香气物质分析研究进展[J].食品科学技术学报, 2021, 39(2):14-22.
XIAO Z B, JIANG X Y, NIU Y W.Research progress on analysis of aroma compounds in fruits[J].Journal of Food Science and Technology, 2021, 39(2):14-22.
[10] 张海朋, 刘翠华, 刘园, 等.柑橘中挥发性萜类物质代谢研究进展[J].园艺学报, 2020, 47(8):1 610-1 624.
ZHANG H P, LIU C H, LIU Y, et al.Research advances of volatile terpenoids metabolism in citrus[J].Acta Horticulturae Sinica, 2020, 47(8):1 610-1 624.
[11] 郑立章. 吹扫式仿生嗅觉检测分析平台的设计及试验研究. 长沙: 中南林业科技大学, 2018.
ZHENG L Z. Design and experimental study of purging bionic olfactory detection and analysis platform. Changsha: Central South University of Forestry & Technology, 2018.
[12] ZHOU G H, ZHAO T H, WAN J, et al. Predict the glass transition temperature and plasticization of β-cyclodextrin/water binary system by molecular dynamics simulation. Carbohydrate Research, 2015, 401: 89-95.
[13] 邱福生, 任力, 王家鸣, 等. 分子动力学模拟预测壳聚糖的玻璃化转变温度. 化工学报, 2012, 63(7): 2 285-2 289.
QIU F S, REN L, WANG J M, et al. Prediction of glass transition temperature of chitosan through molecular dynamics simulation. CIESC Journal, 2012 (7): 2 285-2 289.
[14] LIU Y J, CAI Y X, JIANG X Y, et al. Molecular interactions, characterization and antimicrobial activity of curcumin-chitosan blend films. Food Hydrocolloids, 2016, 52: 564-572.
[15] SHANKARA S, HYUNGTAK S. An experimental and density functional theory studies of Nb-doped BiVO4 photoanodes for enhanced solar water splitting. Journal of Catalysis, 2022, 410:144-155.
[16] 林艳, 刘芸, 魏晓楠, 等.基于密度泛函理论的叶绿素A性质的研究[J].原子与分子物理学报, 2017, 34(4):581-586.
LIN Y, LIU Y, WEI X N, et al.Study on the nature of chlorophyll A based on density functional theory[J].Journal of Atomic and Molecular Physics, 2017, 34(4):581-586.
[17] 张宝花, 徐顺.GROMACS软件并行计算性能分析[J].计算机系统应用, 2016, 25(12):16-23.
ZHANG B H, XU S.Parallel computing performance analysis on GROMACS software[J].Computer Systems & Applications, 2016, 25(12):16-23.
[18] 王晴, 康升荣, 吴丽梅, 等.地聚合物凝胶结构建模及分子动力学模拟[J].材料导报, 2020, 34(4):4 056-4 061.
WANG Q, KANG S R, WU L M, et al.Structural modeling and molecular dynamics simulation of geopolymers gel[J].Materials Review, 2020, 34(4):56-61.
[19] 黄世强, 朱申敏, 程时远.聚合物分子模拟中的力场[J].高分子材料科学与工程, 1999, 15(4):18-22.
HUANG S Q, ZHU S M, CHENG S Y.Force field for molecular simulations of macromolecules[J].Polymer Materials Science & Engineering, 1999, 15(4):18-22.
[20] DU D Y, TANG C, ZHANG J W, et al.Effects of hydrogen sulfide on the mechanical and thermal properties of cellulose insulation paper:A molecular dynamics simulation[J].Materials Chemistry and Physics, 2020, 240:122153.
