{"id":"https://openalex.org/W6908723274","doi":"https://doi.org/10.26092/elib/4303","title":"The role of surface reactivity in geochemical processes: numerical investigations of adsorption and dissolution mechanisms","display_name":"The role of surface reactivity in geochemical processes: numerical investigations of adsorption and dissolution mechanisms","publication_year":2025,"publication_date":"2025-06-23","ids":{"openalex":"https://openalex.org/W6908723274","doi":"https://doi.org/10.26092/elib/4303"},"language":"en","primary_location":{"id":"pmh:oai:media.suub.uni-bremen.de:elib/22363","doi":null,"is_oa":true,"landing_page_url":"https://media.suub.uni-bremen.de/handle/elib/22363","pdf_url":null,"source":{"id":"https://openalex.org/S4306402486","display_name":"Media (https://www.suub.uni-bremen.de/)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I180437899","host_organization_name":"University of Bremen","host_organization_lineage":["https://openalex.org/I180437899"],"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":"Dissertation"},"volume":null,"type":"dissertation","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://media.suub.uni-bremen.de/handle/elib/22363","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5061902417","display_name":"Jonas Schabernack","orcid":"https://orcid.org/0000-0003-2365-2776","observed_orcids":["https://orcid.org/0000-0003-2365-2776"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Schabernack, Jonas","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0003-2365-2776","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5061902417"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"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":true,"primary_topic":{"id":"https://openalex.org/T11302","display_name":"CO2 Sequestration and Geologic Interactions","score":0.6577000021934509,"subfield":{"id":"https://openalex.org/subfields/2305","display_name":"Environmental Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11302","display_name":"CO2 Sequestration and Geologic Interactions","score":0.6577000021934509,"subfield":{"id":"https://openalex.org/subfields/2305","display_name":"Environmental Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10894","display_name":"Groundwater flow and contamination studies","score":0.1858000010251999,"subfield":{"id":"https://openalex.org/subfields/2305","display_name":"Environmental Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10973","display_name":"Radioactive element chemistry and processing","score":0.058400001376867294,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/surface-reactivity","display_name":"surface reactivity","score":0.8870000243186951},{"id":"https://openalex.org/keywords/adsorption","display_name":"adsorption","score":0.5379999876022339},{"id":"https://openalex.org/keywords/mineral-dissolution","display_name":"mineral dissolution","score":0.8659999966621399},{"id":"https://openalex.org/keywords/phyllosilicates","display_name":"phyllosilicates","score":0.9390000104904175},{"id":"https://openalex.org/keywords/radionuclide-retention","display_name":"radionuclide retention","score":0.8859999775886536},{"id":"https://openalex.org/keywords/kinetic-monte-carlo","display_name":"kinetic Monte Carlo","score":0.6869999766349792},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"density functional theory","score":0.7940000295639038},{"id":"https://openalex.org/keywords/reactive-transport-modeling","display_name":"reactive transport modeling","score":0.8240000009536743},{"id":"https://openalex.org/keywords/radioactive-waste-repository","display_name":"nuclear waste repository","score":0.5680000185966492},{"id":"https://openalex.org/keywords/desorption","display_name":"desorption","score":0.5830000042915344},{"id":"https://openalex.org/keywords/mineral-fluid-interface","display_name":"mineral-fluid interface","score":0.6079999804496765}],"concepts":[{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.8105999827384949},{"id":"https://openalex.org/C88380143","wikidata":"https://www.wikidata.org/wiki/Q416674","display_name":"Dissolution","level":2,"score":0.7688000202178955},{"id":"https://openalex.org/C58445606","wikidata":"https://www.wikidata.org/wiki/Q898533","display_name":"Sorption","level":3,"score":0.6843000054359436},{"id":"https://openalex.org/C162711632","wikidata":"https://www.wikidata.org/wiki/Q905514","display_name":"Desorption","level":3,"score":0.649399995803833},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.649399995803833},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5509999990463257},{"id":"https://openalex.org/C45786274","wikidata":"https://www.wikidata.org/wiki/Q3333611","display_name":"Kinetic Monte Carlo","level":3,"score":0.5138999819755554},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46309998631477356},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3792000114917755},{"id":"https://openalex.org/C2776432453","wikidata":"https://www.wikidata.org/wiki/Q7946","display_name":"Mineral","level":2,"score":0.37869998812675476},{"id":"https://openalex.org/C195839","wikidata":"https://www.wikidata.org/wiki/Q901959","display_name":"Surface energy","level":2,"score":0.376800000667572},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.36500000953674316},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.3582000136375427},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.35019999742507935},{"id":"https://openalex.org/C175113610","wikidata":"https://www.wikidata.org/wiki/Q3394849","display_name":"Reaction rate","level":3,"score":0.335099995136261},{"id":"https://openalex.org/C77066764","wikidata":"https://www.wikidata.org/wiki/Q178674","display_name":"Nanometre","level":2,"score":0.33009999990463257},{"id":"https://openalex.org/C69357855","wikidata":"https://www.wikidata.org/wiki/Q163214","display_name":"Diffusion","level":2,"score":0.3287999927997589},{"id":"https://openalex.org/C199289684","wikidata":"https://www.wikidata.org/wiki/Q83353","display_name":"Mineralogy","level":1,"score":0.3149000108242035},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.2874000072479248},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.26339998841285706},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.26100000739097595},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.259799987077713},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.25459998846054077},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.25440001487731934}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:media.suub.uni-bremen.de:elib/22363","doi":null,"is_oa":true,"landing_page_url":"https://media.suub.uni-bremen.de/handle/elib/22363","pdf_url":null,"source":{"id":"https://openalex.org/S4306402486","display_name":"Media (https://www.suub.uni-bremen.de/)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I180437899","host_organization_name":"University of Bremen","host_organization_lineage":["https://openalex.org/I180437899"],"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":"Dissertation"},{"id":"doi:10.26092/elib/4303","doi":"https://doi.org/10.26092/elib/4303","is_oa":true,"landing_page_url":"https://doi.org/10.26092/elib/4303","pdf_url":null,"source":{"id":"https://openalex.org/S7407052977","display_name":"Staats- und Universit\u00e4tsbibliothek Bremen","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210141311","host_organization_name":"Staats- und Universit\u00e4tsbibliothek Bremen","host_organization_lineage":["https://openalex.org/I4210141311"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"pmh:oai:media.suub.uni-bremen.de:elib/22363","doi":null,"is_oa":true,"landing_page_url":"https://media.suub.uni-bremen.de/handle/elib/22363","pdf_url":null,"source":{"id":"https://openalex.org/S4306402486","display_name":"Media (https://www.suub.uni-bremen.de/)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I180437899","host_organization_name":"University of Bremen","host_organization_lineage":["https://openalex.org/I180437899"],"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":"Dissertation"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Surface":[0],"reactivity":[1,50,81,276,293,355,417],"is":[2,85,192,203,283,317,356],"a":[3,136,204,284,298,412,456],"fundamental":[4,64],"driving":[5],"force":[6],"of":[7,40,78,182,213,252,272,313,329,338,346,354,362,373,398,428,462,471],"geochemical":[8,402,473],"processes":[9,31,84,288,379,384,474],"such":[10,55,123,152,196,245,445],"as":[11,56,94,124,153,197,246,256,446],"adsorption":[12,83,119,145,183,419],"or":[13,300,450],"dissolution":[14,202,231,268,339,363,421],"reactions":[15],"at":[16,32,120,176,364],"the":[17,45,105,115,144,211,250,311,323,327,335,344,365,371,395,459,467],"mineral-fluid":[18],"interface.":[19],"This":[20,179,239,263,352,392],"dissertation":[21],"combines":[22],"numerical":[23],"approaches":[24],"to":[25,38,113,134,142,159,165,169,388],"simulate":[26],"and":[27,52,63,66,73,127,155,277,341,350,420,469,477],"predict":[28],"mineral":[29,96,148,390],"surface":[30,49,80,121,215,254,261,273,292,302,315,324,348,416],"scales":[33],"ranging":[34],"from":[35],"single":[36],"nanometers":[37],"hundreds":[39],"micrometers.":[41],"By":[42,321,404],"focusing":[43],"on":[44,82,87,91,146,275],"interaction":[46],"between":[47],"intrinsic":[48,236,258,375],"heterogeneity":[51,430],"extrinsic":[53,243],"factors":[54,244],"fluid":[57],"transport,":[58],"this":[59,332,408],"thesis":[60,410],"provides":[61],"new":[62,186],"insights":[65],"tools":[67,464],"for":[68,101,118,358,377,400,414,458],"applications":[69,195],"in":[70,98,194,219,229,305,380,418,442],"both":[71],"natural":[72],"engineered":[74],"settings.":[75],"The":[76,270,426],"influence":[77,271],"heterogeneous":[79],"investigated":[86],"nanotopographic":[88,147,253],"surfaces.":[89,149],"Focusing":[90],"sheet":[92],"silicates":[93],"important":[95,193],"component":[97],"host":[99],"rocks":[100],"nuclear":[102,198,447],"waste":[103,199,448],"repositories,":[104],"study":[106,143,240],"uses":[107],"density":[108,328],"functional":[109],"theory":[110],"(DFT)":[111],"calculations":[112],"quantify":[114],"energy":[116,130],"barrier":[117],"sites":[122,151],"steps,":[125],"kinks,":[126],"terraces.":[128],"Resulting":[129],"values":[131],"are":[132,157,233,385],"used":[133],"parameterize":[135],"kinetic":[137],"Monte":[138],"Carlo":[139],"(KMC)":[140],"simulation":[141,312,361],"Low-barrier":[150],"steps":[154],"kinks":[156],"shown":[158],"enhance":[160,466],"radionuclide":[161],"retention":[162],"by":[163,210,235,290,297],"up":[164],"three":[166],"times":[167],"compared":[168],"flat":[170],"surfaces,":[171],"while":[172],"desorption":[173],"occurs":[174],"primarily":[175],"terrace":[177],"sites.":[178],"mechanistic":[180],"understanding":[181,468],"variability":[184,337],"offers":[185],"insight":[187],"into":[188,280,431],"sorption":[189],"efficiency,":[190],"which":[191],"containment.":[200],"Pulsating":[201],"recently":[205],"discovered,":[206],"dynamic":[207],"process":[208],"driven":[209],"self-organization":[212],"reactive":[214,306,330],"features.":[216],"KMC":[217],"simulations":[218],"combination":[220],"with":[221,326,436],"high-resolution":[222],"rate":[223],"maps":[224],"demonstrate":[225,370],"that":[226,465],"rhythmic":[227],"variations":[228],"local":[230],"rates":[232,340],"caused":[234],"surface-controlled":[237,378],"mechanisms.":[238],"rules":[241],"out":[242],"transport":[247,307,383],"control,":[248],"emphasizing":[249],"importance":[251,372],"architecture":[255],"an":[257,359],"factor":[259],"controlling":[260],"reactions.":[262],"phenomenon":[264],"challenges":[265,441],"conventional":[266],"steady-state":[267],"models.":[269],"topography":[274],"its":[278],"integration":[279,427],"predictive":[281,396,463],"models":[282,308],"key":[285,440],"problem.":[286],"Dissolution":[287],"influenced":[289],"varying":[291],"can":[294],"be":[295],"parameterized":[296],"nano-":[299],"microtopographic":[301],"slope":[303,325],"parameter":[304],"(RTM)":[309],"where":[310,382],"individual":[314],"atoms":[316],"no":[318],"longer":[319],"feasible.":[320],"correlating":[322],"sites,":[331],"parameterization":[333],"captures":[334],"spatial":[336],"accurately":[342],"predicts":[343],"evolution":[345],"topography,":[347],"reactivity,":[349],"geometry.":[351],"description":[353],"critical":[357],"accurate":[360],"pore":[366],"scale.":[367],"These":[368,453],"results":[369],"including":[374],"parameters":[376],"RTMs":[381,399,432],"not":[386],"sufficient":[387],"describe":[389],"dissolution.":[391],"significantly":[393],"improves":[394],"capabilities":[397],"complex":[401,472],"systems.":[403],"unifying":[405],"these":[406],"insights,":[407],"doctoral":[409],"establishes":[411],"methodology":[413],"modeling":[415],"systems":[422],"across":[423,475],"multiple":[424],"scales.":[425,479],"nanoscale":[429],"bridges":[433],"atomistic":[434],"mechanisms":[435],"macroscopic":[437],"predictions,":[438],"addressing":[439],"applied":[443],"fields":[444],"management":[449,470],"carbon":[451],"capture.":[452],"advances":[454],"provide":[455],"foundation":[457],"further":[460],"development":[461],"time":[476],"length":[478]},"counts_by_year":[],"updated_date":"2026-10-12T09:40:04.860316","created_date":"2025-10-10T00:00:00"}
