{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,19]],"date-time":"2026-02-19T14:47:23Z","timestamp":1771512443692,"version":"3.50.1"},"reference-count":67,"publisher":"Royal Society of Chemistry (RSC)","issue":"28","funder":[{"name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","award":["UID\/QUI\/00100\/2013"],"award-info":[{"award-number":["UID\/QUI\/00100\/2013"]}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<p>Probing the lime\u2013silica\u2013alumina diagram using a simple and systematic force-field and MD simulations: from crystalline to amorphous phases.<\/p>","DOI":"10.1039\/c5cp02823j","type":"journal-article","created":{"date-parts":[[2015,6,4]],"date-time":"2015-06-04T12:01:28Z","timestamp":1433419288000},"page":"18477-18494","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["From lime to silica and alumina: systematic modeling of cement clinkers using a general force-field"],"prefix":"10.1039","volume":"17","author":[{"given":"A. A.","family":"Freitas","sequence":"first","affiliation":[{"name":"CIMPOR \u2013 Cimentos de Portugal"},{"name":"SGPS S.A."},{"name":"1250-009 Lisboa"},{"name":"Portugal"},{"name":"Centro de Qu\u00edmica Estrutural"}]},{"given":"R. L.","family":"Santos","sequence":"additional","affiliation":[{"name":"CIMPOR \u2013 Cimentos de Portugal"},{"name":"SGPS S.A."},{"name":"1250-009 Lisboa"},{"name":"Portugal"},{"name":"Centro de Qu\u00edmica Estrutural"}]},{"given":"R.","family":"Cola\u00e7o","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural"},{"name":"University of Lisbon"},{"name":"1049-001 Lisboa"},{"name":"Portugal"},{"name":"Instituto Superior T\u00e9cnico"}]},{"given":"R.","family":"Bay\u00e3o Horta","sequence":"additional","affiliation":[{"name":"Instituto Superior T\u00e9cnico"},{"name":"University of Lisbon"},{"name":"1049-001 Lisboa"},{"name":"Portugal"}]},{"given":"J. N.","family":"Canongia Lopes","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural"},{"name":"University of Lisbon"},{"name":"1049-001 Lisboa"},{"name":"Portugal"},{"name":"Instituto Superior T\u00e9cnico"}]}],"member":"292","published-online":{"date-parts":[[2015]]},"reference":[{"key":"C5CP02823J-(cit1)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1213","DOI":"10.1016\/0008-8846(96)00099-3","volume":"26","author":"Chatterjee","year":"1996","journal-title":"Cem. Concr. Res."},{"key":"C5CP02823J-(cit2)\/*[position()=1]","doi-asserted-by":"crossref","DOI":"10.1680\/cc.25929","volume-title":"Cement Chemistry","author":"Taylor","year":"1997","unstructured":"H. F. W. Taylor , Cement Chemistry, Thomas Telford Publishing, London, UK, 2nd edn, 1997"},{"key":"C5CP02823J-(cit3)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1016\/S0022-3093(01)00831-6","volume":"293\u2013295","author":"Cormack","year":"2001","journal-title":"J. Non-Cryst. Solids"},{"key":"C5CP02823J-(cit4)\/*[position()=1]","first-page":"4697","volume":"18","author":"Thomas","year":"2006","journal-title":"J. Phys.: Condens. Matter"},{"key":"C5CP02823J-(cit5)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"247","DOI":"10.2138\/am-2003-0409","volume":"88","author":"Downs","year":"2003","journal-title":"Am. Mineral."},{"key":"C5CP02823J-(cit6)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"14273","DOI":"10.1021\/jp0628939","volume":"110","author":"Mead","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"C5CP02823J-(cit7)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"194","DOI":"10.1016\/S0022-3093(99)00310-5","volume":"249","author":"Doweidar","year":"1999","journal-title":"J. Non-Cryst. Solids"},{"key":"C5CP02823J-(cit8)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1039\/C1FD00043H","volume":"154","author":"Shimizu","year":"2012","journal-title":"Faraday Discuss."},{"key":"C5CP02823J-(cit9)\/*[position()=1]","volume-title":"Elasticity theory, applications, and numerics","author":"Saad","year":"2005","unstructured":"M. Saad , Elasticity theory, applications, and numerics, Elsevier Butterworth-Heinermann, Oxford, UK, 2005"},{"key":"C5CP02823J-(cit10)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2972","DOI":"10.1111\/j.1551-2916.2012.05301.x","volume":"95","author":"Moon","year":"2012","journal-title":"J. Am. Ceram. Soc."},{"key":"C5CP02823J-(cit11)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"897","DOI":"10.1111\/j.1551-2916.2009.02963.x","volume":"92","author":"Manzano","year":"2009","journal-title":"J. Am. Ceram. Soc."},{"key":"C5CP02823J-(cit12)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1016\/j.commatsci.2010.04.023","volume":"49","author":"Le Roux","year":"2010","journal-title":"Comput. Mater. Sci."},{"key":"C5CP02823J-(cit13)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1016\/0022-3093(90)90686-G","volume":"116","author":"Guttman","year":"1990","journal-title":"J. Non-Cryst. Solids"},{"key":"C5CP02823J-(cit14)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1272","DOI":"10.1107\/S0021889811038970","volume":"44","author":"Momma","year":"2011","journal-title":"J. Appl. Crystallogr."},{"key":"C5CP02823J-(cit15)\/*[position()=1]","volume-title":"A computational exploration of cation locations in high-silica Ca-Chabazite","author":"Grey","year":"2000","unstructured":"T. Grey , J.Gale, D.Nicholson, E.Artacho and J.Soler, in A computational exploration of cation locations in high-silica Ca-Chabazite, ed. K. K. Unger, G. Kreysa and J. P. Baselt, Studies in Surface Science and Catalysis 128, Elsevier Science, Amsterdam, Netherlands, 2000, pp. 89\u201398"},{"key":"C5CP02823J-(cit16)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11286","DOI":"10.1021\/jp0580367","volume":"109","author":"Kundu","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"C5CP02823J-(cit17)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1666","DOI":"10.1016\/j.actamat.2008.12.007","volume":"57","author":"Manzano","year":"2009","journal-title":"Acta Mater."},{"key":"C5CP02823J-(cit18)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2964","DOI":"10.1021\/cg200212c","volume":"11","author":"Manzano","year":"2011","journal-title":"Cryst. Growth Des."},{"key":"C5CP02823J-(cit19)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2208","DOI":"10.1021\/ja209152n","volume":"134","author":"Manzano","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"C5CP02823J-(cit20)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11780","DOI":"10.1021\/jp0611018","volume":"110","author":"Pedone","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"C5CP02823J-(cit21)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11943","DOI":"10.1021\/jp071887p","volume":"111","author":"Freeman","year":"2007","journal-title":"J. Phys. Chem. C"},{"key":"C5CP02823J-(cit22)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4960","DOI":"10.1038\/ncomms5960","volume":"5","author":"Qomi","year":"2014","journal-title":"Nat. Commun."},{"key":"C5CP02823J-(cit23)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10417","DOI":"10.1021\/jp312815g","volume":"117","author":"Mishra","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"C5CP02823J-(cit24)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1220","DOI":"10.2138\/am-1998-11-1210","volume":"83","author":"Nevins","year":"1998","journal-title":"Am. Mineral."},{"key":"C5CP02823J-(cit25)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1255","DOI":"10.1021\/jp0363287","volume":"108","author":"Cygan","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"C5CP02823J-(cit26)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1754","DOI":"10.1021\/la3038846","volume":"29","author":"Heinz","year":"2013","journal-title":"Langmuir"},{"key":"C5CP02823J-(cit27)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10602","DOI":"10.1039\/C4DT00438H","volume":"43","author":"Mishra","year":"2014","journal-title":"Dalton Trans."},{"key":"C5CP02823J-(cit28)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1524\/zkri.2012.1425","volume":"227","author":"de Noirfontaine","year":"2012","journal-title":"Z. Kristallogr."},{"key":"C5CP02823J-(cit29)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1524\/zkri.1985.172.3-4.297","volume":"172","author":"Nishi","year":"1985","journal-title":"Z. Kristallogr."},{"key":"C5CP02823J-(cit30)\/*[position()=1]","author":"Udagawa","unstructured":"S. Udagawa , K.Urabe and T.Yano, Stabilisation mechanism of polymorphisms of Ca2SiO4, Rev. 34th General Meeting, Cement Association of Japan, Tokyo, 1980, pp. 37\u201339"},{"key":"C5CP02823J-(cit31)\/*[position()=1]","first-page":"19","volume":"40","author":"Tsurumi","year":"1994","journal-title":"Ceram. Trans."},{"key":"C5CP02823J-(cit32)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1016\/0008-8846(80)90070-8","volume":"10","author":"Udagawa","year":"1980","journal-title":"Cem. Concr. Res."},{"key":"C5CP02823J-(cit33)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"38","DOI":"10.2465\/minerj.8.38","volume":"8","author":"Kusachi","year":"1975","journal-title":"Mineral. J."},{"key":"C5CP02823J-(cit34)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"913","DOI":"10.2183\/pjab1945.45.913","volume":"45","author":"Ito","year":"1969","journal-title":"Proc. Jpn. Acad."},{"key":"C5CP02823J-(cit35)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1524\/zkri.1968.127.1-4.291","volume":"127","author":"Trojer","year":"1968","journal-title":"Z. Kristallogr."},{"key":"C5CP02823J-(cit36)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"689","DOI":"10.1107\/S0567740875003639","volume":"31","author":"Mondal","year":"1975","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"C5CP02823J-(cit37)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"675","DOI":"10.1107\/S0108768107030005","volume":"63","author":"Boysen","year":"2007","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"C5CP02823J-(cit38)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"983","DOI":"10.1016\/0022-1902(76)80011-5","volume":"38","author":"Horkner","year":"1976","journal-title":"J. Inorg. Nucl. Chem."},{"key":"C5CP02823J-(cit39)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1230","DOI":"10.1107\/S056774087000393X","volume":"26","author":"Goodwin","year":"1970","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"C5CP02823J-(cit40)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1007\/BF00202107","volume":"19","author":"Swainson","year":"1992","journal-title":"Phys. Chem. Miner."},{"key":"C5CP02823J-(cit41)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1347","DOI":"10.1016\/S0008-8846(02)00796-2","volume":"32","author":"De La Torre","year":"2002","journal-title":"Cem. Concr. Res."},{"key":"C5CP02823J-(cit42)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1696","DOI":"10.1107\/S0567740877006918","volume":"33","author":"Jost","year":"1977","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"C5CP02823J-(cit43)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1107\/S0108768185002348","volume":"41","author":"Barbier","year":"1985","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"C5CP02823J-(cit44)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1134\/S1063774511020209","volume":"56","author":"Yamnova","year":"2011","journal-title":"Crystallogr. Rep."},{"key":"C5CP02823J-(cit45)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1134\/S1063774508030073","volume":"53","author":"Gobechiya","year":"2008","journal-title":"Crystallogr. Rep."},{"key":"C5CP02823J-(cit46)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1524\/zkri.1984.168.1-4.93","volume":"168","author":"Hesse","year":"1984","journal-title":"Z. Kristallogr."},{"key":"C5CP02823J-(cit47)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"709","DOI":"10.2138\/am.2011.3693","volume":"96","author":"Ma","year":"2011","journal-title":"Am. Mineral."},{"key":"C5CP02823J-(cit48)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11982","DOI":"10.1103\/PhysRevB.58.11982","volume":"58","author":"Petkov","year":"1998","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"C5CP02823J-(cit49)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/S0022-3093(98)00804-7","volume":"241","author":"Yeganeh-Haeri","year":"1998","journal-title":"J. Non-Cryst. Solids"},{"key":"C5CP02823J-(cit50)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5071","DOI":"10.1016\/j.gca.2004.05.048","volume":"68","author":"Neuville","year":"2004","journal-title":"Geochim. Cosmochim. Acta"},{"key":"C5CP02823J-(cit51)\/*[position()=1]","first-page":"245106","volume":"20","author":"Mei","year":"2008","journal-title":"J. Phys.: Condens. Matter"},{"key":"C5CP02823J-(cit52)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/j.chemgeo.2006.01.019","volume":"229","author":"Neuville","year":"2006","journal-title":"Chem. Geol."},{"key":"C5CP02823J-(cit53)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1038\/36312","volume":"390","author":"Stebbins","year":"1997","journal-title":"Nature"},{"key":"C5CP02823J-(cit54)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10129","DOI":"10.1073\/pnas.1300908110","volume":"110","author":"Akola","year":"2013","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"C5CP02823J-(cit55)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11540","DOI":"10.1021\/ja052452n","volume":"127","author":"Iuga","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"C5CP02823J-(cit56)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"234507","DOI":"10.1063\/1.4882283","volume":"140","author":"Bouhadja","year":"2014","journal-title":"J. Chem. Phys."},{"key":"C5CP02823J-(cit57)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"919","DOI":"10.1021\/jp0018908","volume":"105","author":"Leonelli","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"C5CP02823J-(cit58)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1016\/j.chemgeo.2012.09.018","volume":"346","author":"Ottonello","year":"2013","journal-title":"Chem. Geol."},{"key":"C5CP02823J-(cit59)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1016\/S0008-8846(00)00505-6","volume":"31","author":"Velez","year":"2001","journal-title":"Cem. Concr. Res."},{"key":"C5CP02823J-(cit60)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"154501","DOI":"10.1063\/1.2360272","volume":"125","author":"Mead","year":"2006","journal-title":"J. Chem. Phys."},{"key":"C5CP02823J-(cit61)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1111\/j.1525-1314.1998.00140.x","volume":"16","author":"Holland","year":"1998","journal-title":"J. Metamorph. Geol."},{"key":"C5CP02823J-(cit62)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"094506","DOI":"10.1063\/1.3631560","volume":"135","author":"Zhang","year":"2011","journal-title":"J. Chem. Phys."},{"key":"C5CP02823J-(cit63)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4721","DOI":"10.1016\/j.gca.2004.05.030","volume":"68","author":"Hofmeister","year":"2004","journal-title":"Geochim. Cosmochim. Acta"},{"key":"C5CP02823J-(cit64)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1016\/j.cemconres.2004.12.003","volume":"36","author":"Dunstetter","year":"2006","journal-title":"Cem. Concr. Res."},{"key":"C5CP02823J-(cit65)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1262","DOI":"10.1021\/cm203127m","volume":"24","author":"Durgun","year":"2012","journal-title":"Chem. Mater."},{"key":"C5CP02823J-(cit66)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1016\/S0022-3093(96)00632-1","volume":"211","author":"Taniguchi","year":"1997","journal-title":"J. Non-Cryst. Solids"},{"key":"C5CP02823J-(cit67)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"567","DOI":"10.1021\/jp409987d","volume":"118","author":"Shimizu","year":"2014","journal-title":"J. Phys. Chem. B"}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2015\/CP\/C5CP02823J","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,17]],"date-time":"2024-04-17T21:12:13Z","timestamp":1713388333000},"score":1,"resource":{"primary":{"URL":"https:\/\/xlink.rsc.org\/?DOI=C5CP02823J"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015]]},"references-count":67,"journal-issue":{"issue":"28","published-print":{"date-parts":[[2015]]}},"URL":"https:\/\/doi.org\/10.1039\/c5cp02823j","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015]]},"assertion":[{"value":"This document is Similarity Check deposited","name":"similarity_check","explanation":{"URL":"https:\/\/www.crossref.org\/services\/similarity-check\/"},"group":{"name":"similarity_check","label":"SIMILARITY CHECK"}},{"value":"Supplementary Information","URL":"https:\/\/doi.org\/10.1039\/C5CP02823J","name":"related_data","group":{"name":"related_data","label":"RELATED DATA"}},{"value":"The PCCP Owner Societies have an exclusive publication licence for this journal","name":"copyright_licence","group":{"name":"copyright_licensing","label":"COPYRIGHT AND LICENSING"}},{"value":"The accepted version of this article will be made freely available after a 12 month embargo period","name":"copyright_licence","label":"OPEN ACCESS","group":{"name":"copyright_licensing","label":"COPYRIGHT AND LICENSING"}},{"value":"Single-blind","order":2,"name":"peer_review_method","group":{"name":"peer_review_method","label":"PEER REVIEW METHOD"}},{"value":"Received 15 May 2015; Accepted 2 June 2015; Accepted Manuscript published 4 June 2015; Advance Article published 25 June 2015; Version of Record published 8 July 2015","order":1,"name":"history","group":{"name":"publication_history","label":"PUBLICATION HISTORY"}}]}}