{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,23]],"date-time":"2026-04-23T07:28:15Z","timestamp":1776929295299,"version":"3.51.2"},"reference-count":36,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,6,1]],"date-time":"2024-06-01T00:00:00Z","timestamp":1717200000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100007220","name":"Tata Steel Ltd Jamshedpur","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100007220","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2024,6]]},"DOI":"10.1016\/j.jmgm.2024.108730","type":"journal-article","created":{"date-parts":[[2024,2,14]],"date-time":"2024-02-14T22:44:51Z","timestamp":1707950691000},"page":"108730","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":3,"special_numbering":"C","title":["Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods"],"prefix":"10.1016","volume":"129","author":[{"given":"Diship","family":"Srivastava","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Biswajit","family":"Saha","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0331-2670","authenticated-orcid":false,"given":"Niladri","family":"Patra","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"issue":"2","key":"10.1016\/j.jmgm.2024.108730_bib1","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1007\/BF03402417","article-title":"Review of organic binders for iron ore concentrate agglomeration","volume":"31","author":"Halt","year":"2014","journal-title":"Mining, Metallurgy & Exploration"},{"issue":"1","key":"10.1016\/j.jmgm.2024.108730_bib2","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/08827500306896","article-title":"A review of binders in iron ore pelletization","volume":"24","author":"Eisele","year":"2003","journal-title":"Miner. Process. Extr. Metall. Rev."},{"issue":"4","key":"10.1016\/j.jmgm.2024.108730_bib3","doi-asserted-by":"crossref","first-page":"529","DOI":"10.1080\/08827508.2021.1897586","article-title":"Iron ore pelletization: Part I. Fundamentals","volume":"43","author":"Kawatra","year":"2022","journal-title":"Miner. Process. Extr. Metall. Rev."},{"issue":"7","key":"10.1016\/j.jmgm.2024.108730_bib4","doi-asserted-by":"crossref","first-page":"813","DOI":"10.1080\/08827508.2021.1947269","article-title":"Iron ore pelletization: Part II. Inorganic binders","volume":"43","author":"Kawatra","year":"2022","journal-title":"Miner. Process. Extr. Metall. Rev."},{"key":"10.1016\/j.jmgm.2024.108730_bib5","first-page":"1","article-title":"Iron ore pelletization: Part III. Organic binders","author":"Claremboux","year":"2022","journal-title":"Miner. Process. Extr. Metall. Rev."},{"issue":"4","key":"10.1016\/j.jmgm.2024.108730_bib6","doi-asserted-by":"crossref","first-page":"248","DOI":"10.1080\/08827508.2018.1518222","article-title":"Innovative development on agglomeration of iron ore fines and iron oxide wastes","volume":"40","author":"Pal","year":"2019","journal-title":"Miner. Process. Extr. Metall. Rev."},{"key":"10.1016\/j.jmgm.2024.108730_bib7","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1016\/j.mineng.2018.02.020","article-title":"Can carboxymethyl cellulose Be used as a selective flocculant for beneficiating alumina-rich iron ore slimes? A density functional theory and experimental study","volume":"121","author":"Kumar","year":"2018","journal-title":"Miner. Eng."},{"key":"10.1016\/j.jmgm.2024.108730_bib8","doi-asserted-by":"crossref","first-page":"144","DOI":"10.1016\/j.mineng.2017.03.007","article-title":"Guar gum as a selective flocculant for the beneficiation of alumina rich iron ore slimes: density functional theory and experimental studies","volume":"109","author":"Jain","year":"2017","journal-title":"Miner. Eng."},{"issue":"1\u20133","key":"10.1016\/j.jmgm.2024.108730_bib9","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/S0927-7757(03)00264-4","article-title":"Functions and molecular structure of organic binders for iron ore pelletization","volume":"224","author":"Qiu","year":"2003","journal-title":"Colloids Surf. A Physicochem. Eng. Asp."},{"issue":"2","key":"10.1016\/j.jmgm.2024.108730_bib10","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1080\/08827508.2016.1262859","article-title":"Pelletization using humic substance-based binder","volume":"38","author":"Zhou","year":"2017","journal-title":"Miner. Process. Extr. Metall. Rev."},{"issue":"5\u20136","key":"10.1016\/j.jmgm.2024.108730_bib11","doi-asserted-by":"crossref","first-page":"447","DOI":"10.1007\/s12666-013-0287-1","article-title":"Processing of alumina-rich iron ore slimes: is the selective dispersion\u2013flocculation\u2013flotation the solution we are looking for the challenging problem facing the Indian iron and steel industry?","volume":"66","author":"Jain","year":"2013","journal-title":"Trans. Indian Inst. Met."},{"issue":"31","key":"10.1016\/j.jmgm.2024.108730_bib12","doi-asserted-by":"crossref","first-page":"8165","DOI":"10.1002\/slct.202102583","article-title":"Interaction of grafted dextrin with a hematite surface: effect of functional groups and molecular weight","volume":"6","author":"Saha","year":"2021","journal-title":"ChemistrySelect"},{"key":"10.1016\/j.jmgm.2024.108730_bib13","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmgm.2020.107787","article-title":"Interaction and thermal stability of carboxymethyl cellulose on \u03b1-Fe2O3(001) surface: ReaxFF molecular dynamics simulations study","volume":"102","author":"Saha","year":"2021","journal-title":"J. Mol. Graph. Model."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108730_bib14","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1007\/s12666-019-01806-w","article-title":"Effect of heating rate on decomposition temperature of goethite ore","volume":"73","author":"Ammasi","year":"2020","journal-title":"Trans. Indian Inst. Met."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108730_bib15","doi-asserted-by":"crossref","DOI":"10.1063\/1.4812323","article-title":"Commentary: the materials Project: a materials genome approach to accelerating materials innovation","volume":"1","author":"Jain","year":"2013","journal-title":"Apl. Mater."},{"key":"10.1016\/j.jmgm.2024.108730_bib16","article-title":"Macromolecular selective flocculant derived from functionalized starch towards beneficiation of low-quality iron ore: atomistic simulations and experimental studies","volume":"32","author":"Dey","year":"2022","journal-title":"Mater. Today Commun."},{"issue":"39","key":"10.1016\/j.jmgm.2024.108730_bib17","doi-asserted-by":"crossref","DOI":"10.1088\/0953-8984\/21\/39\/395502","article-title":"Quantum espresso: a modular and open-source software Project for quantum simulations of materials","volume":"21","author":"Giannozzi","year":"2009","journal-title":"J. Phys. Condens. Matter"},{"issue":"46","key":"10.1016\/j.jmgm.2024.108730_bib18","doi-asserted-by":"crossref","DOI":"10.1088\/1361-648X\/aa8f79","article-title":"Advanced capabilities for materials modelling with quantum ESPRESSO","volume":"29","author":"Giannozzi","year":"2017","journal-title":"J. Phys. Condens. Matter"},{"issue":"2","key":"10.1016\/j.jmgm.2024.108730_bib19","doi-asserted-by":"crossref","first-page":"1227","DOI":"10.1103\/PhysRevB.41.1227","article-title":"Optimized pseudopotentials","volume":"41","author":"Rappe","year":"1990","journal-title":"Phys. Rev. B Condens. Matter"},{"issue":"18","key":"10.1016\/j.jmgm.2024.108730_bib20","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"issue":"15","key":"10.1016\/j.jmgm.2024.108730_bib21","doi-asserted-by":"crossref","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"issue":"15","key":"10.1016\/j.jmgm.2024.108730_bib22","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","article-title":"Semiempirical GGA-type density functional constructed with a long-range dispersion correction","volume":"27","author":"Grimme","year":"2006","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2024.108730_bib23","doi-asserted-by":"crossref","DOI":"10.1016\/j.cpc.2021.108171","article-title":"Lammps - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput. Phys. Commun."},{"issue":"41","key":"10.1016\/j.jmgm.2024.108730_bib24","doi-asserted-by":"crossref","first-page":"9396","DOI":"10.1021\/jp004368u","article-title":"ReaxFF: a reactive force field for hydrocarbons","volume":"105","author":"van Duin","year":"2001","journal-title":"J. Phys. Chem. A"},{"issue":"4\u20135","key":"10.1016\/j.jmgm.2024.108730_bib25","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1016\/j.parco.2011.08.005","article-title":"Parallel reactive molecular dynamics: numerical methods and algorithmic techniques","volume":"38","author":"Aktulga","year":"2012","journal-title":"Parallel Comput."},{"issue":"12","key":"10.1016\/j.jmgm.2024.108730_bib26","doi-asserted-by":"crossref","first-page":"7226","DOI":"10.1021\/acscatal.5b01766","article-title":"Development of a ReaxFF reactive force field for Fe\/Cr\/O\/S and application to oxidation of butane over a pyrite-covered Cr2O3 catalyst","volume":"5","author":"Shin","year":"2015","journal-title":"ACS Catal."},{"issue":"8","key":"10.1016\/j.jmgm.2024.108730_bib27","doi-asserted-by":"crossref","first-page":"3358","DOI":"10.1021\/j100161a070","article-title":"Charge equilibration for molecular dynamics simulations","volume":"95","author":"Rappe","year":"1991","journal-title":"J. Phys. Chem."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108730_bib28","doi-asserted-by":"crossref","DOI":"10.1186\/s13321-018-0258-y","article-title":"Mordred: a molecular descriptor calculator","volume":"10","author":"Moriwaki","year":"2018","journal-title":"J. Cheminf."},{"key":"10.1016\/j.jmgm.2024.108730_bib29","series-title":"The Elements of Statistical Learning","first-page":"485","article-title":"Unsupervised learning","author":"Hastie","year":"2009"},{"key":"10.1016\/j.jmgm.2024.108730_bib30","series-title":"The Elements of Statistical Learning","first-page":"9","article-title":"Overview of supervised learning","author":"Hastie","year":"2009"},{"key":"10.1016\/j.jmgm.2024.108730_bib31","series-title":"Adam: A Method for Stochastic Optimization","author":"Kingma","year":"2014"},{"issue":"1","key":"10.1016\/j.jmgm.2024.108730_bib32","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"issue":"1","key":"10.1016\/j.jmgm.2024.108730_bib33","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/1758-2946-4-17","article-title":"Avogadro: an advanced semantic chemical editor, visualization, and analysis platform","volume":"4","author":"Hanwell","year":"2012","journal-title":"J. Cheminf."},{"issue":"3","key":"10.1016\/j.jmgm.2024.108730_bib34","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1109\/MCSE.2007.55","article-title":"Matplotlib: a 2D graphics environment","volume":"9","author":"Hunter","year":"2007","journal-title":"Comput. Sci. Eng."},{"key":"10.1016\/j.jmgm.2024.108730_bib35","series-title":"TensorFlow: A System for Large-Scale Machine Learning","author":"Abadi","year":"2016"},{"key":"10.1016\/j.jmgm.2024.108730_bib36","series-title":"TensorFlow: Large-Scale Machine Learning on Heterogeneous Distributed Systems","author":"Abadi","year":"2016"}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326324000305?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326324000305?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2024,5,5]],"date-time":"2024-05-05T14:13:29Z","timestamp":1714918409000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326324000305"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,6]]},"references-count":36,"alternative-id":["S1093326324000305"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2024.108730","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2024,6]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2024.108730","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2024 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"108730"}}