{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T09:41:58Z","timestamp":1785404518490,"version":"3.56.0"},"reference-count":54,"publisher":"MDPI AG","issue":"14","license":[{"start":{"date-parts":[[2026,7,17]],"date-time":"2026-07-17T00:00:00Z","timestamp":1784246400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China Joint Fund","doi-asserted-by":"publisher","award":["U24B20112"],"award-info":[{"award-number":["U24B20112"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China Joint Fund","doi-asserted-by":"publisher","award":["U24A20168"],"award-info":[{"award-number":["U24A20168"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"crossref","award":["52525901"],"award-info":[{"award-number":["52525901"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"crossref"}]},{"award":["52525901"],"award-info":[{"award-number":["52525901"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"name":"National Innovation Platform Open Fund of China Academy of Railway Sciences Corporation Limited","award":["2024YJ197"],"award-info":[{"award-number":["2024YJ197"]}]},{"award":["2024YJ197"],"award-info":[{"award-number":["2024YJ197"]}],"id":[{"id":"https:\/\/ror.org\/051wv2j09","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Science and Technology Research and Development Plan of China Railway Corporation","award":["K2025G005"],"award-info":[{"award-number":["K2025G005"]}]},{"award":["K2025G005"],"award-info":[{"award-number":["K2025G005"]}],"id":[{"id":"https:\/\/ror.org\/044wv3489","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>This study proposes a multiscale prediction method that couples the DTW-CEMHYD3D hydration kinetics model with Mori\u2013Tanaka homogenization theory to establish a quantitative relationship between hydration microstructure evolution and macroscopic heat and mass transport properties of cement-based materials. First, dynamic time warping (DTW) is introduced to correct the mapping relationship between the hydration cycle number in CEMHYD3D and the real hydration time. Then, cement-based materials are regarded as multiphase composites, and a unified calculation method for the effective diffusion coefficient and thermal conductivity is established. The results show that the DTW-CEMHYD3D model can markedly improve the prediction accuracy of early-age hydration heat. The average relative error between the predicted effective diffusion coefficient and the N-phase sphere model is 0.67%, while the coefficients of determination for thermal conductivity prediction and relative diffusion coefficient prediction during hydration reach 0.9812 and 0.987, respectively. Parametric analysis indicates that a higher water-to-binder ratio significantly increases the relative diffusion coefficient, and this effect exhibits nonlinear enhancement with hydration age. The influence of fly ash content is age-dependent. An increase in the degree of saturation reduces the chloride diffusion coefficient but only slightly increases the thermal conductivity. The proposed method provides a reference for durability analysis and parameter determination in multiphysics coupling models of cement-based materials.<\/jats:p>","DOI":"10.3390\/ma19143087","type":"journal-article","created":{"date-parts":[[2026,7,20]],"date-time":"2026-07-20T06:09:09Z","timestamp":1784527749000},"page":"3087","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Multiscale Prediction of Heat and Mass Transport Properties in Cement-Based Materials Based on Hydration Microstructure Evolution"],"prefix":"10.3390","volume":"19","author":[{"given":"Fali","family":"Huang","sequence":"first","affiliation":[{"name":"State Key Laboratory of High-Speed Railway Track System, Beijing 100081, China"},{"name":"Railway Engineering Research Institute, China Academy of Railway Science Corporation Limited, Beijing 100081, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhenhao","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Engineering Materials for Major Infrastructure, Southeast University, Nanjing 211189, China"},{"name":"School of Materials Science and Engineering, Southeast University, Nanjing 211189, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chenyun","family":"Yu","sequence":"additional","affiliation":[{"name":"China Railway Engineering Consulting Group Co., Ltd., Beijing 100071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bin","family":"Peng","sequence":"additional","affiliation":[{"name":"China Railway Engineering Consulting Group Co., Ltd., Beijing 100071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fengjuan","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Engineering Materials for Major Infrastructure, Southeast University, Nanjing 211189, China"},{"name":"School of Materials Science and Engineering, Southeast University, Nanjing 211189, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhiqiang","family":"Yang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of High-Speed Railway Track System, Beijing 100081, China"},{"name":"Railway Engineering Research Institute, China Academy of Railway Science Corporation Limited, Beijing 100081, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-1028-6125","authenticated-orcid":false,"given":"Yuncheng","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Engineering Materials for Major Infrastructure, Southeast University, Nanjing 211189, China"},{"name":"School of Materials Science and Engineering, Southeast University, Nanjing 211189, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,7,17]]},"reference":[{"key":"ref_1","unstructured":"Mehta, P., and Monteiro, P. (2014). Concrete: Microstructure, Properties and Materials, McGraw Publishing."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"5022","DOI":"10.1111\/jace.19743","article-title":"Atomic-level structure evolution of calcium silicate hydrate nucleation process, the amorphous-to-crystalline pathway","volume":"107","author":"Zhang","year":"2024","journal-title":"J. Am. Ceram. Soc."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"127433","DOI":"10.1016\/j.conbuildmat.2022.127433","article-title":"Multi-scale study on the durability degradation mechanism of aeolian sand concrete under freeze-thaw conditions","volume":"340","author":"Li","year":"2022","journal-title":"Constr. Build. Mater."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1016\/j.conbuildmat.2013.11.067","article-title":"Continuous tracking of the relationship between resistivity and pore structure of cement pastes","volume":"53","author":"Liu","year":"2014","journal-title":"Constr. Build. Mater."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"113372","DOI":"10.1016\/j.cma.2020.113372","article-title":"DEM and dual-probability-Brownian motion scheme for thermal conductivity of multiphase granular materials with densely packed non-spherical particles and soft interphase networks","volume":"372","author":"Gong","year":"2020","journal-title":"Comput. Methods Appl. Mech. Eng."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"136149","DOI":"10.1016\/j.conbuildmat.2024.136149","article-title":"Convection-diffusion-electromigration coupled numerical simulation of water and chloride in cement-based materials","volume":"426","author":"Wang","year":"2024","journal-title":"Constr. Build. Mater."},{"key":"ref_7","first-page":"e02458","article-title":"A multi-phase numerical simulation method for the changing process of expansion products on concrete under sulfate attack","volume":"19","author":"Wu","year":"2023","journal-title":"Case Stud. Constr. Mater."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"107267","DOI":"10.1016\/j.cemconres.2023.107267","article-title":"A non-equilibrium micromechanics-based thermo-hydro-mechanical model for freezing\/thawing in saturated cementitious materials: From elasticity to elastic-plasticity","volume":"173","author":"Guo","year":"2023","journal-title":"Cem. Concr. Res."},{"key":"ref_9","first-page":"371","article-title":"Characterization of microstructure of cement-based materials by multi-cycle-MIP method","volume":"43","author":"Xiao","year":"2013","journal-title":"J. Southeast Univ. (Nat. Sci. Ed.)"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1016\/0008-8846(95)00174-3","article-title":"SEM observations of the microstructure of frost deteriorated and self-healed concretes","volume":"25","author":"Jacobsen","year":"1995","journal-title":"Cem. Concr. Res."},{"key":"ref_11","first-page":"e06162","article-title":"Macro- and micro-scale performance of 3D-printed bamboo fiber-reinforced concrete in chloride-rich environments","volume":"24","author":"Yu","year":"2026","journal-title":"Case Stud. Constr. Mater."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"761","DOI":"10.1007\/s11595-007-5761-3","article-title":"Electrical Measurement to Assess Hydration Process and the Porosity Formation","volume":"23","author":"Wei","year":"2008","journal-title":"J. Wuhan Univ. Technol. (Mater. Sci. Ed.)"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1061\/(ASCE)0899-1561(2009)21:8(368)","article-title":"New Understanding of Cement Hydration Mechanism through Electrical Resistivity Measurement and Microstructure Investigations","volume":"21","author":"Xiao","year":"2009","journal-title":"J. Mater. Civ. Eng."},{"key":"ref_14","first-page":"e05877","article-title":"Coupled macro-microscopic properties evolution and deterioration mechanisms of concrete under freeze-thaw action","volume":"24","author":"Jiang","year":"2026","journal-title":"Case Stud. Constr. Mater."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1016\/0008-8846(82)90040-0","article-title":"Mathematical modeling of tricalcium silicate hydration. 2. Hydration sub-models and the effect of model parameters","volume":"12","author":"Pommersheim","year":"1982","journal-title":"Cem. Concr. Res."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"790","DOI":"10.1111\/j.1151-2916.1986.tb07361.x","article-title":"Simulation of microstructure development during the hydration of a cement compound","volume":"69","author":"Jennings","year":"1986","journal-title":"J. Am. Ceram. Soc."},{"key":"ref_17","unstructured":"Maekawa, K., Chaube, R., and Kishi, T. (1999). Coupled Mass Transport, Hydration and Structure Formation Theory for Durability Design of Concrete Structures, E & FN Spon."},{"key":"ref_18","first-page":"211","article-title":"A digitized simulation model for microstructural development","volume":"Volume 16","author":"Mindess","year":"1991","journal-title":"Advances in Cementitious Materials, Ceramic Transactions"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"285","DOI":"10.1016\/j.cemconcomp.2009.03.001","article-title":"Influence of internal curing using lightweight aggregates on interfacial transition zone percolation and chloride ingress in mortars","volume":"31","author":"Bentz","year":"2009","journal-title":"Cem. Concr. Compos."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"75","DOI":"10.1007\/s12572-010-0017-4","article-title":"Critical observations for the evaluation of cement hydration models","volume":"2","author":"Bentz","year":"2010","journal-title":"Int. J. Adv. Eng. Sci. Appl. Math."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1016\/S0008-8846(02)00889-X","article-title":"Three-dimensional microstructure analysis of numerically simulated cementitious materials","volume":"33","author":"Ye","year":"2003","journal-title":"Cem. Concr. Res."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"1661","DOI":"10.1016\/j.cemconres.2004.02.016","article-title":"Modelling of cement-based systems-the alchemy of cement chemistry","volume":"34","year":"2004","journal-title":"Cem. Concr. Res."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"118983","DOI":"10.1016\/j.conbuildmat.2020.118983","article-title":"Microstructure informed micromechanical modelling of hydrated cement paste: Techniques and challenges","volume":"251","author":"Zhang","year":"2020","journal-title":"Constr. Build. Mater."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"103871","DOI":"10.1016\/j.jobe.2021.103871","article-title":"Recycling of dredged sediment as a raw material for the manufacture of Portland cement - Numerical modeling of the hydration of synthesized cement using the CEMHYD3D code","volume":"48","author":"Chu","year":"2022","journal-title":"J. Build. Eng."},{"key":"ref_25","doi-asserted-by":"crossref","unstructured":"Lu, L., Li, Y., Wang, Y., Wang, F., Lu, Z., Liu, Z., and Jiang, J. (2024). Prediction of Hydration Heat for Diverse Cementitious Composites through a Machine Learning-Based Approach. Materials, 17.","DOI":"10.3390\/ma17030715"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/j.mechrescom.2013.09.002","article-title":"Multiscale lattice Boltzmann-finite element modelling of chloride diffusivity in cementitious materials. Part I: Algorithms and implementation","volume":"58","author":"Zhang","year":"2014","journal-title":"Mech. Res. Commun."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"107789","DOI":"10.1016\/j.csite.2026.107789","article-title":"Calculation model for the thermal conductivity of concrete considering microstructural characteristics","volume":"79","author":"Zhou","year":"2026","journal-title":"Case Stud. Therm. Eng."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"100593","DOI":"10.1016\/j.kscej.2026.100593","article-title":"Numerical simulation of freeze resistance performance of basalt fiber permeable concrete based on CT technology","volume":"30","author":"Wang","year":"2026","journal-title":"KSCE J. Civ. Eng."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"106066","DOI":"10.1016\/j.istruc.2024.106066","article-title":"Mesoscopic numerical simulation of sulfate ion transport behavior in concrete based on a new damage model","volume":"61","author":"Jin","year":"2024","journal-title":"Structures"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"125339","DOI":"10.1016\/j.applthermaleng.2024.125339","article-title":"Mesoscale-based thermal investigation of unsaturated recycled aggregate concrete","volume":"263","author":"Jin","year":"2025","journal-title":"Appl. Therm. Eng."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"103610","DOI":"10.1016\/j.jobe.2021.103610","article-title":"Experiment and simulation of chloride ion transport and binding in concrete under the coupling of diffusion and convection","volume":"45","author":"Liu","year":"2022","journal-title":"J. Build. Eng."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"137944","DOI":"10.1016\/j.conbuildmat.2024.137944","article-title":"Damage-based ion transport in recycled aggregate concrete under external sulfate attack","volume":"445","author":"Jin","year":"2024","journal-title":"Constr. Build. Mater."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"117182","DOI":"10.1016\/j.conbuildmat.2019.117182","article-title":"The difference in chloride ion diffusion coefficient of concrete made with drinking water and wastewater","volume":"231","author":"Hassani","year":"2020","journal-title":"Constr. Build. Mater."},{"key":"ref_34","first-page":"561","article-title":"The elastic field outside an ellipsoidal inclusion","volume":"252","author":"Eshelby","year":"1959","journal-title":"Proc. R. Soc. London. Ser. A Math. Phys. Sci."},{"key":"ref_35","first-page":"376","article-title":"The determination of the elastic field of an ellipsoidal inclusion, and related problems","volume":"241","author":"Eshelby","year":"1957","journal-title":"Proc. R. Soc. Lond. Ser. A Math. Phys. Sci."},{"key":"ref_36","first-page":"103456","article-title":"Thermal conductivity and elastic modulus of 3D porous\/fractured media considering percolation","volume":"161","author":"Xu","year":"2021","journal-title":"Int. J. Eng. Sci."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"571","DOI":"10.1016\/0001-6160(73)90064-3","article-title":"Average stress in matrix and average elastic energy of materials with misfitting inclusions","volume":"21","author":"Mori","year":"1973","journal-title":"Acta Metall."},{"key":"ref_38","unstructured":"Feng, T. (2023). Multi-Scale Design and Static and Dynamic Mechanical Properties of Ultra-High-Performance Concrete. [Doctor\u2019s Thesis, Southeast University]."},{"key":"ref_39","unstructured":"Xie, D. (2015). Numerical Simulation of Transport Properties and Hydration Process of Cement-Based Materials Reconstructed by Irregular Particles. [Doctor\u2019s Thesis, Southeast University]."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"259","DOI":"10.1016\/j.cemconres.2005.07.003","article-title":"Quantitative comparison of real and CEMHYD3D model microstructures using correlation functions","volume":"36","author":"Bentz","year":"2006","journal-title":"Cem. Concr. Res."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"953","DOI":"10.1016\/S0008-8846(00)00264-7","article-title":"Influence of silica fume on diffusivity in cement-based materials:1. Experimental and computer modeling studies on cement pastes","volume":"30","author":"Bentz","year":"2000","journal-title":"Cem. Concr. Res."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"3125","DOI":"10.1063\/1.1728579","article-title":"A Variational Approach to the Theory of the Effective Magnetic Permeability of Multiphase Materials","volume":"33","author":"Hashin","year":"1962","journal-title":"J. Appl. Phys."},{"key":"ref_43","unstructured":"Stratton, J. (2007). Electromagnetic Theory, Wiley-IEEE Press."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"113177","DOI":"10.1016\/j.ijsolstr.2023.112183","article-title":"Average Eshelby tensor of an arbitrarily shaped inclusion from convexity to non-convexity: Effective elastic properties of composites","volume":"269","author":"Wu","year":"2023","journal-title":"Int. J. Solids Struct."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1016\/j.compscitech.2016.04.011","article-title":"Analytical effective elastic properties of particulate composites with soft interfaces around anisotropic particles","volume":"129","author":"Xu","year":"2016","journal-title":"Compos. Sci. Technol."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"811","DOI":"10.1016\/j.ijsolstr.2006.05.023","article-title":"Effective thermal conductivity of partially saturated porous rocks","volume":"44","author":"Gruescu","year":"2007","journal-title":"Int. J. Solids Struct."},{"key":"ref_47","doi-asserted-by":"crossref","unstructured":"Xu, J. (2018). Multi-Scale Study on Chloride Penetration in Concrete Under Sustained Axial Pressure and Marine Environment. [Doctor\u2019s Thesis, China University of Mining and Technology].","DOI":"10.1016\/j.conbuildmat.2018.03.077"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"136156","DOI":"10.1016\/j.conbuildmat.2024.136156","article-title":"Resistivity and chloride diffusion coefficient of cement-based materials characterized by non-contact electrical resistivity method and resistivity model","volume":"426","author":"Wang","year":"2024","journal-title":"Constr. Build. Mater."},{"key":"ref_49","first-page":"1","article-title":"n-Layered inclusion-based micromechanical modelling","volume":"31","author":"Herve","year":"1993","journal-title":"Int. J. Eng. Sci."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"465","DOI":"10.1016\/j.conbuildmat.2017.05.043","article-title":"Theoretical and experimental study on multi-phase model of thermal conductivity for fiber reinforced concrete","volume":"148","author":"Liu","year":"2017","journal-title":"Constr. Build. Mater."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1016\/S0008-8846(02)00891-8","article-title":"Experimental study and numerical simulation on the formation of microstructure in cementitious materials at early age","volume":"33","author":"Ye","year":"2003","journal-title":"Cem. Concr. Res."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"103920","DOI":"10.1016\/j.cemconcomp.2020.103920","article-title":"Diffusivity of cement paste via a continuum-based microstructure and hydration model: Influence of cement grain shape","volume":"118","author":"Zhu","year":"2021","journal-title":"Cem. Concr. Compos."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"2083","DOI":"10.1007\/BF01117921","article-title":"Computer simulation of the diffusivity of cement-based materials","volume":"27","author":"Garboczi","year":"1992","journal-title":"J. Mater. Sci."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1016\/j.conbuildmat.2011.08.077","article-title":"Estimation of the ionic diffusivity of virtual cement paste by random walk algorithm","volume":"28","author":"Liu","year":"2012","journal-title":"Constr. Build. Mater."}],"container-title":["Materials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1996-1944\/19\/14\/3087\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T04:23:45Z","timestamp":1784607825000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1996-1944\/19\/14\/3087"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,17]]},"references-count":54,"journal-issue":{"issue":"14","published-online":{"date-parts":[[2026,7]]}},"alternative-id":["ma19143087"],"URL":"https:\/\/doi.org\/10.3390\/ma19143087","relation":{},"ISSN":["1996-1944"],"issn-type":[{"value":"1996-1944","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,17]]}}}