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Molecular dynamics simulation of the mass transfer process for the drying of sugary fruits and vegetables

  • Zhe Zhao , Yuejin Yuan , Zhongbin Liu EMAIL logo , Yiting Peng und Fengkui Xiong
Veröffentlicht/Copyright: 25. Juli 2025
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International Journal of Food Engineering
Aus der Zeitschrift International Journal of Food Engineering Band 21 Heft 7

Abstract

A large amount of sugar is dissolved in the internal solution of sugary fruits and vegetables. The migration of sugars and the transfer of moisture take place simultaneously during the drying process. However, the mechanism of dry mass transfer in the internal micropores is not clear. In order to reveal the migration mechanism of the solution in the micropores during the drying process of sugary fruits and vegetables, and determine the influence of micropore structure characteristics on the drying mass transfer process, the molecular dynamics method was used to simulate the drying and mass transfer process in the micropores of sucrose-containing fruits and vegetables. It can be concluded that as time progresses, the sucrose molecules gradually clump together. From the radial distribution function, it can be seen that the g(r) of smooth wall was the smallest, and its moisture diffusion coefficient was the largest. With the increase of the diameter of the throat, the diffusion coefficient of water molecules in the solution increased gradually. At the same time, the equation between the water diffusion coefficient and the diameter of the throat in the micropores was obtained as y = 0.28 + 0.05x − 0.0008x 2. The water diffusion coefficient and sucrose diffusion coefficient in the solution decreased with the increase of the roughness factor of the rough wall, and increased with the increase of the area fraction of the rough wall. The results of this study can provide a theoretical basis for the improvement of drying quality and process optimization analysis of fruits and vegetables.

Keywords: fruit and vegetable; drying; mass transfer; diffusion coefficient; molecular dynamics
Corresponding author: Zhongbin Liu, College of Mechanical Engineering, Sichuan University of Science & Engineering, Yibin 644000, China, E-mail:

Funding source: Sichuan Provincial Key Lab of Process Equipment and Control and Scientific Research

Award Identifier / Grant number: GK202301

Funding source: Wuliangye-Sichuan University of Science and Engineering IUR Cooperation Project

Award Identifier / Grant number: CXY2022ZR003

Funding source: Innovation Team Program of Sichuan University of Science and Engineering

Award Identifier / Grant number: SUSE652A010

  1. Research ethics: Not applicable.

  2. Informed consent: Informed consent was obtained from all individuals included in this study, or their legal guardians or wards.

  3. Author contributions: The authors have accepted responsibility for the entire content of this manuscript and approved its submission.

  4. Use of Large Language Models, AI and Machine Learning Tools: None declared.

  5. Conflict of interest: The authors state no conflict of interest.

  6. Research funding: This work was supported by the financial support of the Sichuan Provincial Key Lab of Process Equipment and Control and Scientific Research [GK202301]; Wuliangye-Sichuan University of Science and Engineering IUR Cooperation Project [CXY2022ZR003]; Innovation Team Program of Sichuan University of Science and Engineering [SUSE652A010].

  7. Data availability: Not applicable.

References

1. Li, JF, Zhou, YJ, Lu, WH. Enhancement of Haskap vacuum freeze-drying efficiency and quality attributes using cold plasma pretreatment. Food Bioprocess Technol 2023;17:1059–71. https://doi.org/10.1007/s11947-023-03186-y.Suche in Google Scholar

2. Gacnik, S, Veberic, R, Hudina, M, Mikulic-Petkovsek, M. Changes in chemical composition of red and black currant fruits and leaves during berry ripening. Int J Fruit Sci 2024;24:73–84. https://doi.org/10.1080/15538362.2024.2322746.Suche in Google Scholar

3. Gannuscio, R, Vastolo, A, Maniaci, G, Lucia, C, Calabrò, S, Todaro, M, et al.. Improve nutritive value of silage based on prickly pear peel by-products. Ital J Anim Sci 2024;23:492–503. https://doi.org/10.1080/1828051X.2024.2323629.Suche in Google Scholar

4. McIntosh, MC, Ruple, BA, Kontos, NJ, Mattingly, ML, Lockwood, CM, Roberts, MD. The effects of a sugar-free amino acid-containing electrolyte beverage on 5-kilometer performance, blood electrolytes, and post-exercise cramping versus a conventional carbohydrate-electrolyte sports beverage and water. Sports Nutr Rev J 2024;21:2296888. https://doi.org/10.1080/15502783.2023.2296888.Suche in Google Scholar PubMed PubMed Central

5. Ni, JB, Zielinska, M, Wang, J, Fang, XM, Sutar, PP, Li, SB, et al.. Post-harvest ripening affects drying behavior, antioxidant capacity and flavor release of peach via alteration of cell wall polysaccharides content and nanostructures, water distribution and status. Food Res Int 2023;170:113037. https://doi.org/10.1016/j.foodres.2023.113037.Suche in Google Scholar PubMed

6. Niu, XX, Deng, LZ, Wang, HO, Wang, QH, Xu, MQ, Li, SB, et al.. Transformation of cell wall pectin profile during postharvest ripening process alters drying behavior and regulates the sugar content of dried plums. Food Chem 2024;458:140093. https://doi.org/10.1016/j.foodchem.2024.140093.Suche in Google Scholar PubMed

7. Zhang, AA, Xie, L, Wang, QH, Xu, MQ, Pan, Y, Zheng, ZA, et al.. Effect of the ripening stage on the pulsed vacuum drying behavior of goji berry (Lycium barbarum L.): ultrastructure, drying characteristics, and browning mechanism. Food Chem 2024;442:138489. https://doi.org/10.1016/j.foodchem.2024.138489.Suche in Google Scholar PubMed

8. Jiang, DL, Wang, QH, Huang, C, Sutar, PP, Lin, YW, Okaiyeto, SA, et al.. Effect of various different pretreatment methods on infrared combined hot air impingement drying behavior and physicochemical properties of strawberry slices. Food Chem X 2024;22:101299. https://doi.org/10.1016/j.fochx.2024.101299.Suche in Google Scholar PubMed PubMed Central

9. Zhang, WP, Chen, C, Ju, HY, Okaiyeto, SA, Sutar, PP, Yang, LY, et al.. Pulsed vacuum drying of fruits, vegetables, and herbs: principles, applications and future trends. Compr Rev Food Sci Food Saf 2024;23:e13430. https://doi.org/10.1111/1541-4337.13430.Suche in Google Scholar PubMed

10. Wang, JJ, Liu, CH, Zheng, L. Effect of ultrasound-assisted osmotic dehydration on the drying characteristics and quality properties of goji. J Food Process Eng 2024;47:e14620. https://doi.org/10.1111/jfpe.14620.Suche in Google Scholar

11. Wang, H, Duan, X, Zhao, LJ, Duan, LL, Ren, GY. Effects of different pretreatments on the pore structure of Chinese yam during microwave freeze drying. Int J Agric Biol Eng 2020;13:232–7. https://doi.org/10.25165/j.ijabe.20201304.5605.Suche in Google Scholar

12. Zielinska, M, Sadowski, P, Blaszczak, W. Combined hot air convective drying and microwave-vacuum drying of blue berries (Vaccinium corymbosum L.): drying kinetics and quality characteristics. Dry Technol 2016;34:665–84. https://doi.org/10.1080/07373937.2015.1070358.Suche in Google Scholar

13. Llavata, B, Femenia, A, Clemente, G, Cárcel, JA. Combined effect of airborne ultrasound and temperature on the drying kinetics and quality properties of Kiwifruit (Actinidia deliciosa). Food Bioprocess Technol 2023;17:440–51. https://doi.org/10.1007/s11947-023-03138-6.Suche in Google Scholar

14. Önal, B, Adiletta, G, Crescitelli, A, Di Matteo, M, Russo, P. Optimization of hot air drying temperature combined with pre-treatment to improve physico-chemical and nutritional quality of ‘Annurca’ apple. Food Bioprod Process 2019;115:87–99. https://doi.org/10.1016/j.fbp.2019.03.002.Suche in Google Scholar

15. Zhang, ZM, Yu, JZ, Cheng, P, Wang, S, Hang, FX, Li, K, et al.. Effect of different process parameters and ultrasonic treatment during solid osmotic dehydration of Jasmine for extraction of flavoured syrup on the mass transfer kinetics and quality attributes. Food Bioprocess Technol 2022;15:1055–72. https://doi.org/10.1007/s11947-022-02787-3.Suche in Google Scholar

16. Kumara, UGVSS, Ramirez, JF, Boothby, TC. The effect of sucrose polymer-size on glass transition temperature, glass former fragility, and water retention during drying. Front Mater 2024;11:1351671. https://doi.org/10.3389/fmats.2024.1351671.Suche in Google Scholar

17. Sun, Q, Zhang, M, Mujumdar, AS, Yu, DX. Research on the vegetable shrinkage during drying and characterization and control based on LF-NMR. Food Bioprocess Technol 2022;15:2776–88. https://doi.org/10.1007/s11947-022-02917-x.Suche in Google Scholar

18. Zhou, SC, Chen, WJ, Chitrakar, B, Fan, K. Ultrasound technology for enhancing drying efficiency and quality of fruits and vegetables: a review. Food Bioprocess Technol 2024;17:4506–36. https://doi.org/10.1007/s11947-024-03379-z.Suche in Google Scholar

19. Bobba, S, Zinfollino, N, Fissore, D. Model-based design of secondary drying using in-line near-infrared spectroscopy data. Dry Technol 2023;40:3186–202. https://doi.org/10.1080/07373937.2021.2008423.Suche in Google Scholar

20. Hossain, MA, Talukder, S, Zaman, AU, Sarkar, A, Yasin, M, Biswas, R. Effective drying processes for Taikor (Garcinia pedunculata Roxb.) fruit by ultrasound-assisted osmotic pretreatment: analysis of quality and kinetic models. Ultrason Sonochem 2024;103:106784. https://doi.org/10.1016/j.ultsonch.2024.106784.Suche in Google Scholar PubMed PubMed Central

21. Kaur, B, Rana, P, Sridhar, K. Mass transfer kinetics and process optimization of osmotic dehydration of Kinnow mandarin (Citrus reticulata) peel. J Food Process Preserv 2022;46:e16318. https://doi.org/10.1111/jfpp.16318.Suche in Google Scholar

22. Sundaramoorthy, S, Badaracco, AG, Hirsch, SM, Park, JH, Davies, T, Dumont, J, et al.. Low efficiency upconversion nanoparticles for high-resolution coalignment of near-infrared and visible light paths on a light microscope. ACS Appl Mater Interfaces 2017;9:7929–40. https://doi.org/10.1021/acsami.6b15322.Suche in Google Scholar PubMed PubMed Central

23. Yamaguchi, H, Hayashida, K, Ishiguro, Y, Takamori, K, Matsuda, Y, Niimi, T. Micro-molecular tagging velocimetry of internal gaseous flow. Microfluid Manofluidics 2016;20:32. https://doi.org/10.1007/s10404-015-1700-3.Suche in Google Scholar

24. Green, Y, Abu, RR, Eshel, R. Electrical resistance of nanochannel-microchannel systems: an exact solution. Phys Rev Appl 2020;14:014075. https://doi.org/10.1103/PhysRevApplied.14.014075.Suche in Google Scholar

25. Panigrahy, S, Sahu, R, Reddy, SK, Nayar, D. Structure, energetics and dynamics in crowded amino acid solutions: a molecular dynamics study. Phys Chem Chem Phys 2023;25:5430–42. https://doi.org/10.1039/d2cp04238j.Suche in Google Scholar PubMed

26. Sun, DW, Yan, JH, Ma, XY, Lan, MZ, Wang, ZM, Chen, ZR, et al.. On the characterization of amine molecules behaviors in the nanochannels forming in calcium silicate hydrate gel. Appl Surf Sci 2021;560:149994. https://doi.org/10.1016/j.apsusc.2021.149994.Suche in Google Scholar

27. Tang, LB, Li, X, Feng, HT, Ma, CY, Chang, Q, Zhang, JG. Infiltration of salt solutions through illite particles: effect of nanochannel size and cation type. Colloids Surf A Physicochem Eng Asp 2022;641:128581. https://doi.org/10.1016/j.colsurfa.2022.128581.Suche in Google Scholar

28. Zhou, Y, Hou, DS, Jiang, JY, Liu, L, She, W, Yu, J. Experimental and molecular dynamics studies on the transport and adsorption of chloride ions in the nano-pores of calcium silicate phase: the influence of calcium to silicate ratios. Mesoporous Mater 2018;255:23–35. https://doi.org/10.1016/j.micromeso.2017.07.024.Suche in Google Scholar

29. Hou, D, Li, T, Wang, P. Molecular dynamics study on the structure and dynamics of NaCl solution transport in the nanometer channel of CASH gel. ACS Sustainable Chem Eng 2018;6:9498–509. https://doi.org/10.1021/acssuschemeng.8b02126.Suche in Google Scholar

30. Yue, SW, Panagiotopoulos, AZ. Dynamic properties of aqueous electrolyte solutions from non-polarisable, polarisable, and scaled-charge models. Mol Phys 2019;117:3538–49. https://doi.org/10.1080/00268976.2019.1645901.Suche in Google Scholar

31. Yamaguchi, S, Takayama, T, Otosu, T. Appraisal of TIP4P-type models at water surface. J Chem Phys 2023;159:171101. https://doi.org/10.1063/5.0171999.Suche in Google Scholar PubMed

32. Zhao, J, Wang, BH, Pan, YQ, Wang, W, Zhao, CC. Molecular dynamics simulation on wetting behaviors of n-octane and water droplets on polytetrafluoroethylene surfaces. Chem Phys Lett 2021;785:139161. https://doi.org/10.1016/j.cplett.2021.139161.Suche in Google Scholar

33. Yuan, YJ, Zhang, J, Wang, D, Xu, YY, Bhandari, B. Molecular dynamics simulation on moisture diffusion process for drying of porous media in nanopores. Int J Heat Mass Tran 2018;121:555–64. https://doi.org/10.1016/j.ijheatmasstransfer.2017.12.126.Suche in Google Scholar

34. Zhao, Z, Yuan, YJ, Li, LF, Xu, YY, Wang, ZQ, Xiong, FK. Molecular dynamics simulation on mass transfer process for drying of fruit and vegetable porous media. Trans Chin Soc Agric Eng 2023;39:285–94. https://doi.org/10.11975/j.issn.1002-6819.202207259.Suche in Google Scholar

35. Fang, Y, Zhuo, B, Zhang, RY, Wang, YB, Dou, LP, Yao, YX. Soil conditioning of clay based on interface adhesion mechanism: microscopic simulation and laboratory experiment. Undergr Space 2024;18:239–55. https://doi.org/10.1016/j.undsp.2023.12.007.Suche in Google Scholar

36. Deshchenya, VI, Kondratyuk, ND, Lankin, AV, Norman, GE. Molecular dynamics study of sucrose aqueous solutions: from solution structure to transport coefficients. J Mol Liq 2022;367:120456. https://doi.org/10.1016/j.molliq.2022.120456.Suche in Google Scholar

37. Lv, YD, Xu, N, Liu, ZL. Mesoscopic molecular dynamic simulation on the molecular self-assembly structure and mechanism of the polymer/surfactant compound system using as the turbulent drag-reduction additives. J Chem Eng Chin Univ 2022;36:665–74. https://doi.org/10.3969/j.issn.1003-9015.2022.05.007.Suche in Google Scholar

38. Steinczinger, Z, Javari, P, Pusztai, L. Comparison of interatomic potentials of water via structure factors reconstructed from simulated partial radial distribution functions: a reverse Monte Carlo based approach. Physica Scripta 2017;92:014001. https://doi.org/10.1088/0031-8949/92/1/014001.Suche in Google Scholar

39. Chen, GB, Liu, ZW. Effect of modification on the fluid diffusion coefficient in silica nanochannels. Molecules 2021;26:4030. https://doi.org/10.3390/molecules26134030.Suche in Google Scholar PubMed PubMed Central

40. Deshchenya, VI, Kondratyuk, ND, Lankin, AV, Norman, GE. Modeling of transport properties of aqueous sucrose solutions by the molecular dynamics method. Russ J Phys Chem A 2022;96:556–63. https://doi.org/10.1134/S0036024422030086.Suche in Google Scholar

41. Brizuela, AB, Castillo, MV, Raschi, AB, Davies, L, Romano, E, Brandan, SA. A complete assignment of the vibrational spectra of sucrose in aqueous medium based on the SQM methodology and SCRF calculations. Carbohydr Res 2014;388:112–24. https://doi.org/10.1016/j.carres.2013.12.011.Suche in Google Scholar PubMed

42. Gharsallaoui, A, Roge, B, Mathlouthi, M. Water-disaccharides interactions in saturated solution and the crystallization conditions. Food Chem 2008;106:1329–39. https://doi.org/10.1016/j.foodchem.2006.12.068.Suche in Google Scholar

43. Lerbret, A, Bordat, P, Affouard, F, Descamps, M, Migliardo, F. How homogeneous are the trehalose, maltose and sucrose water solutions? An insight from molecular dynamics simulations. J Phys Chem B 2005;109:11046–57. https://doi.org/10.1021/jp0468657.Suche in Google Scholar PubMed

44. Li, JY, Wang, J, Li, XX, Qin, JY. Composition-dependent diffusion and viscosity behavior in liquid Ti-Al-Ni ternary alloys. J Mater Res Technol JMR&T 2024;33:3864–73. https://doi.org/10.1016/j.jmrt.2024.10.086.Suche in Google Scholar

45. Gokhale, SV, Lele, SS. Dehydration of red beet root (Beta vulgaris) by hot air drying: process optimization and mathematical modeling. Food Sci Biotechnol 2011;20:955–64. https://doi.org/10.1007/s10068-011-0132-4.Suche in Google Scholar

46. Maalal, O, Prat, M, Lasseux, D. Pore network model of drying with Kelvin effect. Phys Fluids 2021;33:1–10. https://doi.org/10.1063/5.0035651.Suche in Google Scholar

47. Rampp, M, Buttersack, C, Ludemann, HD. c,T-dependence of the viscosity and the self-diffusion coefficients in some aqueous carbohydrate solutions. Carbohydr Res 2000;328:561–72. https://doi.org/10.1016/S0008-6215(00)00141-5.Suche in Google Scholar PubMed

Received: 2024-07-05
Accepted: 2025-06-19
Published Online: 2025-07-25

© 2025 Walter de Gruyter GmbH, Berlin/Boston

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  2. Critical Review
  3. GABA as a functional ingredient: current research on biosynthesis, analytical methods, and health benefits
  4. Review
  5. Advance in brewing process, flavour detection technologies and functional components of fruit wine: a review
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https://doi.org/10.1515/ijfe-2024-0143
Schlagwörter für diesen Artikel
fruit and vegetable; drying; mass transfer; diffusion coefficient; molecular dynamics

Artikel in diesem Heft

  1. Frontmatter
  2. Critical Review
  3. GABA as a functional ingredient: current research on biosynthesis, analytical methods, and health benefits
  4. Review
  5. Advance in brewing process, flavour detection technologies and functional components of fruit wine: a review
  6. Articles
  7. Detection technology for food pathogenic bacteria based on multiplex real-time fluorescence quantitative PCR
  8. Molecular dynamics simulation of the mass transfer process for the drying of sugary fruits and vegetables
  9. The characterization of size-controlled nanocrystalline cellulose from soy hulls with ultrasonic assisted extraction
  10. Comparative study of continuous, intermittent, and interval starting-accessibility drying; case of green onion (Allium cepa L.) leaves
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