{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T16:13:55Z","timestamp":1785428035269,"version":"3.56.0"},"reference-count":27,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2026,6,28]],"date-time":"2026-06-28T00:00:00Z","timestamp":1782604800000},"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","doi-asserted-by":"publisher","award":["52378460"],"award-info":[{"award-number":["52378460"]}],"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":"publisher","award":["52408455"],"award-info":[{"award-number":["52408455"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"award":["52378460"],"award-info":[{"award-number":["52378460"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"award":["52408455"],"award-info":[{"award-number":["52408455"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Fundamental Research Funds for the Central Universities, CHD"},{"name":"Program Fund of Nonmetallic Excellence and Innovation Center for Building Materials","award":["24TDA-3"],"award-info":[{"award-number":["24TDA-3"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>To reduce environmental pollution caused by volatile organic compounds (VOCs) released during asphalt application, various porous materials have been used to adsorb asphalt VOCs due to their rich pore structures. However, asphalt VOCs are so complex that emission reduction mechanisms still require further study. In this study, Materials Studio was used to simulate the molecular dynamics of asphalt VOC adsorption by ZSM-5 zeolite. The adsorption heat, capacity, and energy of ZSM-5\u2019s adsorption of the main asphalt VOCs was obtained by means of molecular simulation to reveal the adsorption rules and selectivity. Zeolite model simulations with different structures were run to investigate possibilities for the optimization of ZSM-5. In addition, the actual VOC emission reduction effects of ZSM-5 in asphalt were compared with the MS simulation results. The VOC emission reduction mechanism was discussed based on both microscopic simulations and macroscopic verification. The results show that hydrocarbon derivative VOCs are more likely to be adsorbed due to their higher polarity. The smaller molecules of these VOCs are easier to adsorb because they occupy a smaller pore volume. When several molecules are mixed, competitive adsorption occurs. The selective adsorption probabilities of n-hexane, 1-methylcyclopentene, and toluene increase. In relation to the structure of zeolites, the Si\/Al ratio and pore size of zeolites can both affect adsorption ability. A low Si\/Al ratio can increase the number of surface acid active sites, while a micro\u2013mesoporous structure increases the pore volume. The actual emission reduction data confirm that computational simulation has high accuracy in evaluating VOC emission reduction based on physical adsorption. Low-Si\/Al-ratio and micro\u2013mesoporous zeolites show better emission reduction ability for non-benzene VOCs than high-Si\/Al-ratio and microporous zeolites. The emission reduction efficiency is up to 44%. However, the aromatization reaction was more easily catalyzed by zeolites, leading to the discrepancy between the simulated adsorption data and the actual situation. In future work, the boundary conditions and parameter settings of the simulations should be changed to achieve greater accuracy.<\/jats:p>","DOI":"10.3390\/ma19132753","type":"journal-article","created":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T05:49:33Z","timestamp":1782712173000},"page":"2753","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Asphalt VOC Emission Reduction Mechanism Based on Molecular Simulation and Structural Regulation of Zeolites"],"prefix":"10.3390","volume":"19","author":[{"given":"Jia","family":"Guo","sequence":"first","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qiang","family":"Li","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yimeng","family":"Lei","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiwen","family":"Chang","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6182-5717","authenticated-orcid":false,"given":"Yue","family":"Xiao","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammed H. Al","family":"Mehthel","sequence":"additional","affiliation":[{"name":"Saudi Arabian Oil Company, Dhahran 31311, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yufei","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, Chang\u2019an University, Xi\u2019an 710064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,6,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Chen, S., Wang, J., Li, Q., Zhang, W., and Yan, C. (2022). The Investigation of Volatile Organic Compounds (VOCs) Emissions in Environmentally Friendly Modified Asphalt. Polymers, 14.","DOI":"10.3390\/polym14173459"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1016\/j.jreng.2024.04.005","article-title":"Towards green asphalt materials with lower emission of volatile organic compounds: A review on the release characteristics and its emission reduction additives","volume":"4","author":"Chang","year":"2024","journal-title":"J. Road Eng."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"165692","DOI":"10.1016\/j.scitotenv.2023.165692","article-title":"Effect of heating history on the emission of volatile organic compounds from asphalt materials","volume":"900","author":"Wang","year":"2023","journal-title":"Sci. Total Environ."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"130766","DOI":"10.1016\/j.conbuildmat.2023.130766","article-title":"Chemical fingerprinting of volatile organic compounds from asphalt binder for quantitative detection","volume":"371","author":"Chang","year":"2023","journal-title":"Constr. Build. Mater."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"115824","DOI":"10.1016\/j.envres.2023.115824","article-title":"Bitumen fumes and PAHs in asphalt road paving: Emission characteristics, determinants of exposure and environmental impact","volume":"228","author":"Maitre","year":"2023","journal-title":"Environ. Res."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"136048","DOI":"10.1016\/j.jhazmat.2024.136048","article-title":"Health Risks of Asphalt Emission: State-of-the-Art Advances and Research Gaps","volume":"480","author":"Mousavi","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"ref_7","doi-asserted-by":"crossref","unstructured":"Chen, W., Zhao, H., Xue, Y., and Chang, X. (2022). Adsorption Effect and Adsorption Mechanism of High Content Zeolite Ceramsite on Asphalt VOCs. Materials, 15.","DOI":"10.3390\/ma15176100"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"130227","DOI":"10.1016\/j.conbuildmat.2022.130227","article-title":"Optimal zeolite structure design for VOC emission reduction in asphalt materials","volume":"366","author":"Chang","year":"2023","journal-title":"Constr. Build. Mater."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"220442","DOI":"10.4209\/aaqr.220442","article-title":"Progress in Adsorptive Removal of Volatile Organic Compounds by Zeolites","volume":"23","author":"Yang","year":"2023","journal-title":"Aerosol Air Qual. Res."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"16694","DOI":"10.1039\/D1DT02869C","article-title":"Comparative studies on the VOC sorption performances over hierarchical and conventional ZSM-5 zeolites","volume":"50","author":"Tang","year":"2021","journal-title":"Dalton Trans."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"24313","DOI":"10.1007\/s10853-025-11783-9","article-title":"Molecular dynamics simulation study on the adsorption mechanism of VOCs by NaY zeolite under low-pressure conditions","volume":"60","author":"Gao","year":"2025","journal-title":"J. Mater. Sci."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"14465","DOI":"10.1007\/s10853-024-10069-w","article-title":"Competitive adsorption of benzene and ethyl acetate onto zeolites: A simulation study","volume":"59","author":"Yu","year":"2024","journal-title":"J. Mater. Sci."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"127742","DOI":"10.1016\/j.seppur.2024.127742","article-title":"Recent advances in zeolite-based materials for volatile organic compounds adsorption","volume":"350","author":"Zhang","year":"2024","journal-title":"Sep. Purif. Technol."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1016\/j.rser.2017.01.087","article-title":"Asphalt mixtures emission and energy consumption: A review","volume":"72","author":"Thives","year":"2017","journal-title":"Renew. Sustain. Energy Rev."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"86","DOI":"10.1039\/D0MA00025F","article-title":"Simulation-based evaluation of zeolite adsorbents for the removal of emerging contaminants","volume":"1","author":"Fischer","year":"2020","journal-title":"Mater. Adv."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"138161","DOI":"10.1016\/j.jhazmat.2025.138161","article-title":"Dynamic adsorption and molecular simulation of aliphatic VOCs on industrial USY zeolites: Two-component competitive behavior","volume":"492","author":"Liu","year":"2025","journal-title":"J. Hazard. Mater."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"125181","DOI":"10.1016\/j.jssc.2025.125181","article-title":"Adsorption mechanism and quantum chemical calculation of six aliphatic VOCs on industrial ZSM-5 zeolites","volume":"344","author":"Chen","year":"2025","journal-title":"J. Solid State Chem."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"113365","DOI":"10.1016\/j.micromeso.2024.113365","article-title":"Adsorption performance and mechanism of single-component and multi-component VOCs by Beta zeolites with different Si\/Al ratios","volume":"381","author":"Li","year":"2025","journal-title":"Microporous Mesoporous Mater."},{"key":"ref_19","doi-asserted-by":"crossref","unstructured":"Zeng, H., Qu, X., Xu, D., and Luo, Y. (2022). Porous Adsorption Materials for Carbon Dioxide Capture in Industrial Flue Gas. Front. Chem., 10.","DOI":"10.3389\/fchem.2022.939701"},{"key":"ref_20","unstructured":"Guti\u00e9rrez-Sevillano, J.J., and Calero, S. (2022). Computational Approaches to Zeolite-Based Adsorption Processes. New Developments in Adsorption\/Separation of Small Molecules by Zeolites, Springer."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"161797","DOI":"10.1016\/j.apsusc.2024.161797","article-title":"Enhanced VOCs adsorption over ZSM-5 nanosheets with different thicknesses along the b-axis","volume":"683","author":"Zhang","year":"2025","journal-title":"Appl. Surf. Sci."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"9806","DOI":"10.1039\/D5NJ00315F","article-title":"Preparation of green hydrophobic ZSM-5 zeolite and its toluene adsorption performance under high humidity conditions","volume":"49","author":"Yin","year":"2025","journal-title":"New J. Chem."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"129699","DOI":"10.1016\/j.seppur.2024.129699","article-title":"Molecular simulation on competitive adsorption of ethanol, acetaldehyde and acetic acid on zeolites in humid conditions","volume":"356","author":"Yang","year":"2025","journal-title":"Sep. Purif. Technol."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"141541","DOI":"10.1016\/j.jclepro.2024.141541","article-title":"Simulation of inhibition and targeted adsorption of rubberized asphalt VOCs by UiO-66 based on molecular dynamics","volume":"447","author":"Lv","year":"2024","journal-title":"J. Clean. Prod."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"414","DOI":"10.1080\/10298436.2015.1095297","article-title":"Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect","volume":"18","author":"Wang","year":"2015","journal-title":"Int. J. Pavement Eng."},{"key":"ref_26","unstructured":"Wang, J. (2023). Experimental and Simulation Study on the VOCs Adsorption Process in a Zeolite Rotor. [Master\u2019s Thesis, Xi\u2019an University of Technology]."},{"key":"ref_27","doi-asserted-by":"crossref","unstructured":"Xue, T., and Yang, L. (2021). Zeolite-Based Materials for the Catalytic Oxidation of VOCs: A Mini Review. Front. Chem., 9.","DOI":"10.3389\/fchem.2021.751581"}],"container-title":["Materials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1996-1944\/19\/13\/2753\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T06:16:21Z","timestamp":1782713781000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1996-1944\/19\/13\/2753"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,28]]},"references-count":27,"journal-issue":{"issue":"13","published-online":{"date-parts":[[2026,7]]}},"alternative-id":["ma19132753"],"URL":"https:\/\/doi.org\/10.3390\/ma19132753","relation":{},"ISSN":["1996-1944"],"issn-type":[{"value":"1996-1944","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,28]]}}}