{"id":"https://openalex.org/W7213446749","doi":"https://doi.org/10.26434/chemrxiv.15008967/v1","title":"Bottom-up design of the operating window for direct urea synthesis from first-principles molecular thermodynamics","display_name":"Bottom-up design of the operating window for direct urea synthesis from first-principles molecular thermodynamics","publication_year":2026,"publication_date":"2026-09-17","ids":{"openalex":"https://openalex.org/W7213446749","doi":"https://doi.org/10.26434/chemrxiv.15008967/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008967/v1","doi":"https://doi.org/10.26434/chemrxiv.15008967/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008967/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008967/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008967/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102058451","display_name":"Minwoo Kim","orcid":"https://orcid.org/0009-0005-5033-4740","observed_orcids":["https://orcid.org/0009-0005-5033-4740"]},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Minwoo Kim","raw_affiliation_strings":["Department of Chemical and Biological Engineering","Seoul National University"],"raw_orcid":"https://orcid.org/0009-0005-5033-4740","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Engineering","institution_ids":[]},{"raw_affiliation_string":"Seoul National University","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026366987","display_name":"Seungtae Kim","orcid":"https://orcid.org/0000-0002-4550-2747","observed_orcids":["https://orcid.org/0000-0002-4550-2747"]},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Seungtae Kim","raw_affiliation_strings":["Department of Chemical and Biological Engineering","Seoul National University"],"raw_orcid":"https://orcid.org/0000-0002-4550-2747","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Engineering","institution_ids":[]},{"raw_affiliation_string":"Seoul National University","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041660819","display_name":"Ji Woong Yu","orcid":"https://orcid.org/0000-0001-8479-401X","observed_orcids":["https://orcid.org/0000-0001-8479-401X"]},"institutions":[{"id":"https://openalex.org/I57664883","display_name":"Ajou University","ror":"https://ror.org/03tzb2h73","country_code":"KR","type":"education","lineage":["https://openalex.org/I57664883"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Ji Woong Yu","raw_affiliation_strings":["Ajou University","Department of Chemistry","School of Frontier Sciences"],"raw_orcid":"https://orcid.org/0000-0001-8479-401X","affiliations":[{"raw_affiliation_string":"Ajou University","institution_ids":["https://openalex.org/I57664883"]},{"raw_affiliation_string":"Department of Chemistry","institution_ids":[]},{"raw_affiliation_string":"School of Frontier Sciences","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083571587","display_name":"Won Bo Lee","orcid":"https://orcid.org/0000-0001-7801-083X","observed_orcids":["https://orcid.org/0000-0001-7801-083X"]},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Won Bo Lee","raw_affiliation_strings":["Department of Chemical and Biological Engineering","School of Transdisciplinary Innovations","Seoul National University"],"raw_orcid":"https://orcid.org/0000-0001-7801-083X","affiliations":[{"raw_affiliation_string":"Department of Chemical and Biological Engineering","institution_ids":[]},{"raw_affiliation_string":"School of Transdisciplinary Innovations","institution_ids":[]},{"raw_affiliation_string":"Seoul National University","institution_ids":["https://openalex.org/I139264467"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.35910001397132874,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.35910001397132874,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.19949999451637268,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.1371999979019165,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/urea-synthesis","display_name":"urea synthesis","score":0.9580000042915344},{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.746999979019165},{"id":"https://openalex.org/keywords/free-energy-landscape","display_name":"free energy landscape","score":0.9269999861717224},{"id":"https://openalex.org/keywords/solvation-number","display_name":"solvation number","score":0.8119999766349792},{"id":"https://openalex.org/keywords/near-critical-temperature","display_name":"near critical temperature","score":0.7599999904632568}],"concepts":[{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5985999703407288},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.5288000106811523},{"id":"https://openalex.org/C136536468","wikidata":"https://www.wikidata.org/wiki/Q1225894","display_name":"Undersampling","level":2,"score":0.5259000062942505},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.45969998836517334},{"id":"https://openalex.org/C2780365088","wikidata":"https://www.wikidata.org/wiki/Q48318","display_name":"Urea","level":2,"score":0.39969998598098755},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.3919000029563904},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.3801000118255615},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3474000096321106},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.34119999408721924},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.3280999958515167},{"id":"https://openalex.org/C2777423268","wikidata":"https://www.wikidata.org/wiki/Q3663116","display_name":"Energy balance","level":2,"score":0.32440000772476196},{"id":"https://openalex.org/C117251300","wikidata":"https://www.wikidata.org/wiki/Q1849855","display_name":"Parametric statistics","level":2,"score":0.3050000071525574},{"id":"https://openalex.org/C170623327","wikidata":"https://www.wikidata.org/wiki/Q1146448","display_name":"Thermodynamic free energy","level":2,"score":0.2935999929904938},{"id":"https://openalex.org/C29563950","wikidata":"https://www.wikidata.org/wiki/Q183410","display_name":"Thermochemistry","level":2,"score":0.2903999984264374},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.28540000319480896},{"id":"https://openalex.org/C2778751112","wikidata":"https://www.wikidata.org/wiki/Q835016","display_name":"Window (computing)","level":2,"score":0.28189998865127563},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.2784000039100647},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.27720001339912415},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.2676999866962433},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.26750001311302185},{"id":"https://openalex.org/C90673727","wikidata":"https://www.wikidata.org/wiki/Q901718","display_name":"Product (mathematics)","level":2,"score":0.26600000262260437},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2639000117778778},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.26190000772476196},{"id":"https://openalex.org/C2742236","wikidata":"https://www.wikidata.org/wiki/Q924713","display_name":"Efficient energy use","level":2,"score":0.26080000400543213},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.25780001282691956},{"id":"https://openalex.org/C74859849","wikidata":"https://www.wikidata.org/wiki/Q2466686","display_name":"Non-equilibrium thermodynamics","level":2,"score":0.2572000026702881},{"id":"https://openalex.org/C135402231","wikidata":"https://www.wikidata.org/wiki/Q898440","display_name":"Dissipation","level":2,"score":0.25290000438690186},{"id":"https://openalex.org/C107861326","wikidata":"https://www.wikidata.org/wiki/Q209233","display_name":"Thermal energy","level":2,"score":0.2508000135421753},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.25049999356269836}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008967/v1","doi":"https://doi.org/10.26434/chemrxiv.15008967/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008967/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008967/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008967/v1","doi":"https://doi.org/10.26434/chemrxiv.15008967/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008967/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008967/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1818599991","display_name":null,"funder_award_id":"RS-2025-16063688","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G2167136119","display_name":null,"funder_award_id":"RS\u20102025\u201025424498","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G3116563174","display_name":null,"funder_award_id":"RS\u20102025\u201025424498","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G3638702923","display_name":null,"funder_award_id":"RS-2021-NR060141","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G5209393274","display_name":null,"funder_award_id":"RS-2021-NR060141","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G809632853","display_name":null,"funder_award_id":"RS\u20102025\u201016063688","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"}],"funders":[{"id":"https://openalex.org/F4320322120","display_name":"National Research Foundation of Korea","ror":"https://ror.org/013aysd81"},{"id":"https://openalex.org/F4320328359","display_name":"Ministry of Science and ICT, South Korea","ror":"https://ror.org/01wpjm123"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7213446749.pdf","grobid_xml":"https://content.openalex.org/works/W7213446749.grobid-xml"},"referenced_works_count":8,"referenced_works":["https://openalex.org/W2022966329","https://openalex.org/W4224281060","https://openalex.org/W4249077535","https://openalex.org/W4256433384","https://openalex.org/W4385454072","https://openalex.org/W4392846975","https://openalex.org/W4405834790","https://openalex.org/W4412936267"],"related_works":["https://openalex.org/W2065253554","https://openalex.org/W4402543797","https://openalex.org/W1978673036","https://openalex.org/W4242348141","https://openalex.org/W2329841080","https://openalex.org/W3211624441","https://openalex.org/W2335283385","https://openalex.org/W2361722441","https://openalex.org/W2901793365","https://openalex.org/W2810454619"],"abstract_inverted_index":{"Urea,":[0],"among":[1],"the":[2,12,45,70,75,106,127,139,164],"most":[3],"widely":[4],"utilized":[5],"foods":[6],"for":[7,90,162],"crops,":[8],"is":[9,21,34],"mass-produced":[10],"via":[11],"carbon-and":[13],"energy-intensive":[14],"Bosch\u2013Meiser":[15],"process.":[16],"However,":[17],"its":[18,31],"operating":[19,46,165],"condition":[20,47,129],"settled":[22],"empirically,":[23],"vulnerable":[24],"to":[25,80,138,154],"undersampling":[26],"and":[27,30,65,113,119,149],"suboptimal":[28],"production,":[29],"molecular":[32,51],"mechanism":[33],"not":[35],"well":[36],"understood.":[37],"Here":[38],"we":[39,68,124],"present":[40],"a":[41,54,86,97,135],"bottom-up":[42],"design":[43],"of":[44,63,74,147],"driven":[48],"by":[49],"first-principles":[50,61],"modeling.":[52],"Using":[53],"machine":[55],"learning":[56],"force":[57],"field":[58],"trained":[59],"on":[60],"calculations":[62],"urea":[64],"relevant":[66],"species,":[67],"explored":[69],"free":[71,98],"energy":[72,99],"surface":[73],"reaction":[76],"space":[77],"from":[78,105,131],"reactant":[79],"product":[81],"across":[82],"temperatures.":[83],"We":[84],"found":[85],"strong":[87],"thermodynamic":[88],"preference":[89],"acyl":[91],"substitution":[92],"over":[93],"competing":[94],"pathways,":[95],"with":[96,121],"minimum":[100],"around":[101],"420":[102],"K":[103],"arising":[104],"balance":[107],"between":[108],"carbamic":[109],"acid\u2019s":[110],"protonation":[111],"ratio":[112,137],"solvation":[114],"number,":[115],"which":[116],"respectively":[117],"increase":[118],"decrease":[120],"temperature.":[122],"And":[123],"confirmed":[125],"that":[126],"optimal":[128],"originates":[130],"near-critical":[132],"behavior,":[133],"showing":[134],"fixed":[136],"critical":[140,156],"temperature":[141],"below":[142],"unity.":[143],"The":[144],"maximum-yield":[145],"temperatures":[146],"simulation":[148],"experiment":[150],"correspond":[151],"when":[152],"scaled":[153],"their":[155],"temperatures,":[157],"suggesting":[158],"this":[159],"combined":[160],"approach":[161],"engineering":[163],"condition.":[166]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-09-17T00:00:00"}