{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,22]],"date-time":"2025-10-22T18:01:30Z","timestamp":1761156090425,"version":"build-2065373602"},"reference-count":28,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2016,4,1]],"date-time":"2016-04-01T00:00:00Z","timestamp":1459468800000},"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":["51276138"],"award-info":[{"award-number":["51276138"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>In this paper, the Diffusion Limited Cluster Aggregation (DLCA) method is employed to reconstruct the three-dimensional network of silica aerogel. Then, simulation of nitrogen adsorption at 77 K in silica aerogel is conducted by the Grand Canonical Monte Carlo (GCMC) method. To reduce the computational cost and guarantee accuracy, a continuous-discrete hybrid potential model, as well as an adsorbed layer thickness estimation method, is employed. Four different structures are generated to investigate impacts of specific surface area and porosity on adsorptive capacity. Good agreement with experimental results is found over a wide range of relative pressures, which proves the validity of the model. Specific surface area and porosity mainly affect nitrogen uptake under low pressure and high pressure, respectively.<\/jats:p>","DOI":"10.3390\/computation4020018","type":"journal-article","created":{"date-parts":[[2016,4,1]],"date-time":"2016-04-01T10:31:20Z","timestamp":1459506680000},"page":"18","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Grand Canonical Monte Carlo Simulation of Nitrogen Adsorption in a Silica Aerogel Model"],"prefix":"10.3390","volume":"4","author":[{"given":"Wen-Li","family":"Xie","sequence":"first","affiliation":[{"name":"Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi\u2019an Jiaotong University, Xi\u2019an 710049, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zheng-Ji","family":"Chen","sequence":"additional","affiliation":[{"name":"Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi\u2019an Jiaotong University, Xi\u2019an 710049, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zeng","family":"Li","sequence":"additional","affiliation":[{"name":"Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi\u2019an Jiaotong University, Xi\u2019an 710049, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wen-Quan","family":"Tao","sequence":"additional","affiliation":[{"name":"Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi\u2019an Jiaotong University, Xi\u2019an 710049, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2016,4,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"761","DOI":"10.1016\/j.enbuild.2010.12.012","article-title":"Aerogel insulation for building applications: A state-of-the-art review","volume":"19","author":"Baetens","year":"2011","journal-title":"Energy Build."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"8521","DOI":"10.1021\/la0345587","article-title":"Adsorption of drugs on silica aerogels","volume":"19","author":"Smirnova","year":"2003","journal-title":"Langmuir"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"362","DOI":"10.1016\/j.jcis.2007.02.021","article-title":"Adsorption of toxic organic compounds from water with hydrophobic silica aerogels","volume":"310","author":"Standeker","year":"2007","journal-title":"J. Colloid Interface Sci."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"159","DOI":"10.1023\/A:1027484117065","article-title":"Porous materials for oil spill cleanup: A review of synthesis and absorbing properties","volume":"10","author":"Adebajo","year":"2003","journal-title":"J. Porous Mater."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"1026","DOI":"10.1016\/j.ijheatmasstransfer.2016.01.003","article-title":"Investigation of the effect of the gas permeation induced by pressure gradient on transient heat transfer in silica aerogel","volume":"95","author":"Liu","year":"2016","journal-title":"Int. J. Heat Mass Transf."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"174501","DOI":"10.1103\/PhysRevB.90.174501","article-title":"Enhanced self-diffusion of adsorbed methanol in silica aerogel","volume":"90","author":"Lee","year":"2014","journal-title":"Phys. Rev. B"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"675","DOI":"10.1021\/la403969g","article-title":"Mechanisms of molecular permeation through nanoporous graphene membranes","volume":"30","author":"Sun","year":"2014","journal-title":"Langmuir"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"6405","DOI":"10.1002\/ange.200700303","article-title":"Improved designs of metal-organic frameworks for hydrogen storage","volume":"119","author":"Han","year":"2007","journal-title":"Angew. Chem."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"1237","DOI":"10.1039\/b803498m","article-title":"Using molecular simulation to characterise metal-organic frameworks for adsorption applications","volume":"38","author":"Bae","year":"2009","journal-title":"Chem. Soc. Rev."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"1581","DOI":"10.1021\/nl0603911","article-title":"SiC nanotubes: A novel material for hydrogen storage","volume":"6","author":"Mpourmpakis","year":"2006","journal-title":"Nano. Lett."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"23074","DOI":"10.1021\/jp2090878","article-title":"Accurate prediction of methane adsorption in a metal-organic framework with unsaturated metal sites by direct implementation of an ab initio derived potential energy surface in GCMC simulation","volume":"115","author":"Chen","year":"2011","journal-title":"J. Phys. Chem. C"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"2311","DOI":"10.1021\/la991011c","article-title":"Unified approach to pore size characterization of microporous carbonaceous materials from N2, Ar, and CO2 adsorption isotherms","volume":"16","author":"Ravikovitch","year":"2000","journal-title":"Langmuir"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"3671","DOI":"10.1021\/jp9625321","article-title":"Evaluation of pore structure parameters of MCM-41 catalyst supports and catalysts by means of nitrogen and argon adsorption","volume":"101","author":"Ravikovitch","year":"1997","journal-title":"J. Phys. Chem. B"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"7171","DOI":"10.1021\/jp014604g","article-title":"Internal surface area evaluation of carbon nanotube with GCMC simulation-assisted N2 adsorption","volume":"106","author":"Ohba","year":"2002","journal-title":"J. Phys. Chem. B"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"2068","DOI":"10.1063\/1.459084","article-title":"Adsorption and diffusion of a Lennard-Jones vapor in microporous silica","volume":"93","author":"MacElroy","year":"1990","journal-title":"J. Chem. Phys."},{"key":"ref_16","first-page":"52","article-title":"Novel nanostructured composites of silica aerogels with a metal organic framework","volume":"170","author":"Ulker","year":"2013","journal-title":"Microporous Mesop. Mater."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1016\/j.ces.2014.08.022","article-title":"Propane simulated in silica pores: Adsorption isotherms, molecular structure, and mobility","volume":"121","author":"Le","year":"2015","journal-title":"Chem. Eng. Sci."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"2141","DOI":"10.1021\/la011132o","article-title":"Nitrogen adsorption in carbon aerogels: A molecular simulation study","volume":"18","author":"Gavalda","year":"2002","journal-title":"Langmuir"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"152","DOI":"10.1016\/j.jnoncrysol.2004.06.041","article-title":"Isocyanate-crosslinked silica aerogel monoliths: Preparation and characterization","volume":"350","author":"Zhang","year":"2004","journal-title":"J. Non-Cryst. Solids"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"1055","DOI":"10.1115\/1.2836281","article-title":"Geometric structure and thermal conductivity of porous medium silica aerogel","volume":"117","author":"Zeng","year":"1995","journal-title":"J. Heat Transf."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1080\/08927028908032786","article-title":"Simulation of a hard-sphere fluid in bicontinuous random media","volume":"2","author":"Park","year":"1989","journal-title":"Mol. Simul."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"2199","DOI":"10.1103\/PhysRevLett.56.2199","article-title":"Structure of random porous materials: Silica aerogel","volume":"56","author":"Schaefer","year":"1986","journal-title":"Phys. Rev. Lett."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"1119","DOI":"10.1103\/PhysRevLett.51.1119","article-title":"Formation of fractal clusters and networks by irreversible diffusion-limited aggregation","volume":"51","author":"Paul","year":"1983","journal-title":"Phys. Rev. Lett."},{"key":"ref_24","doi-asserted-by":"crossref","unstructured":"Good, B. (2005). Structure and thermal conductivity of silica aerogels from computer simulations. MRS Proc., 885.","DOI":"10.1557\/PROC-0885-A09-35"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1016\/S0166-1280(00)00520-0","article-title":"The localization and adsorption of benzene and propylene in ITQ-1 zeolite: Grand canonical Monte Carlo simulations","volume":"535","author":"Hou","year":"2001","journal-title":"J. Mol. Struct. Theochem"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"777","DOI":"10.1021\/jp002866x","article-title":"Prediction of permeation properties of CO2 and N2 through silicalite via molecular simulations","volume":"105","author":"Makrodimitris","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"2936","DOI":"10.1063\/1.461781","article-title":"The influence of adsorbent microstructure upon adsorption equilibria: Investigations of a model system","volume":"95","author":"Kaminsky","year":"1991","journal-title":"J. Phys. Chem."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"358","DOI":"10.1021\/la020637r","article-title":"Surface characterization of silica aerogels with different proportions of hydrophobic groups, dried by the CO2 supercritical method","volume":"19","author":"Buisson","year":"2003","journal-title":"Langmuir"}],"container-title":["Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-3197\/4\/2\/18\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T19:21:39Z","timestamp":1760210499000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-3197\/4\/2\/18"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,4,1]]},"references-count":28,"journal-issue":{"issue":"2","published-online":{"date-parts":[[2016,6]]}},"alternative-id":["computation4020018"],"URL":"https:\/\/doi.org\/10.3390\/computation4020018","relation":{},"ISSN":["2079-3197"],"issn-type":[{"type":"electronic","value":"2079-3197"}],"subject":[],"published":{"date-parts":[[2016,4,1]]}}}