{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,25]],"date-time":"2026-08-25T09:16:47Z","timestamp":1787649407160,"version":"build-2736575974"},"reference-count":97,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2020,12,31]],"date-time":"2020-12-31T00:00:00Z","timestamp":1609372800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["AH314\/1,KU952\/11-1"],"award-info":[{"award-number":["AH314\/1,KU952\/11-1"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002347","name":"Bundesministerium f\u00fcr Bildung und Forschung","doi-asserted-by":"publisher","award":["031A558"],"award-info":[{"award-number":["031A558"]}],"id":[{"id":"10.13039\/501100002347","id-type":"DOI","asserted-by":"publisher"}]},{"name":"North German Super Computing Alliance","award":["mvp00016"],"award-info":[{"award-number":["mvp00016"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Today\u2019s fertilizers rely heavily on mining phosphorus (P) rocks. These rocks are known to become exhausted in near future, and therefore effective P use is crucial to avoid food shortage. A substantial amount of P from fertilizers gets adsorbed onto soil minerals to become unavailable to plants. Understanding P interaction with these minerals would help efforts that improve P efficiency. To this end, we performed a molecular level analysis of the interaction of common organic P compounds (glycerolphosphate (GP) and inositol hexaphosphate (IHP)) with the abundant soil mineral (goethite) in presence of water. Molecular dynamics simulations are performed for goethite\u2013IHP\/GP\u2013water complexes using the multiscale quantum mechanics\/molecular mechanics method. Results show that GP forms monodentate (M) and bidentate mononuclear (B) motifs with B being more stable than M. IHP interacts through multiple phosphate groups with the 3M motif being most stable. The order of goethite\u2013IHP\/GP interaction energies is GP M &lt; GP B &lt; IHP M &lt; IHP 3M. Water is important in these interactions as multiple proton transfers occur and hydrogen bonds are formed between goethite\u2013IHP\/GP complexes and water. We also present theoretically calculated infrared spectra which match reasonably well with frequencies reported in literature.<\/jats:p>","DOI":"10.3390\/molecules26010160","type":"journal-article","created":{"date-parts":[[2020,12,31]],"date-time":"2020-12-31T14:31:49Z","timestamp":1609425109000},"page":"160","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite"],"prefix":"10.3390","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6931-4767","authenticated-orcid":false,"given":"Prasanth B.","family":"Ganta","sequence":"first","affiliation":[{"name":"Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, D-18059 Rostock, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5132-2961","authenticated-orcid":false,"given":"Oliver","family":"K\u00fchn","sequence":"additional","affiliation":[{"name":"Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, D-18059 Rostock, Germany"},{"name":"Department of Life, Light, and Matter (LLM), University of Rostock, Albert-Einstein-Str. 25, D-18059 Rostock, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5933-5249","authenticated-orcid":false,"given":"Ashour A.","family":"Ahmed","sequence":"additional","affiliation":[{"name":"Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, D-18059 Rostock, Germany"},{"name":"Department of Life, Light, and Matter (LLM), University of Rostock, Albert-Einstein-Str. 25, D-18059 Rostock, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2020,12,31]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1016\/j.gloenvcha.2008.10.009","article-title":"The Story of Phosphorus: Global Food Security and Food for Thought","volume":"19","author":"Cordell","year":"2009","journal-title":"Glob. Environ. Chang."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"108","DOI":"10.1016\/j.gloenvcha.2013.11.005","article-title":"Phosphorus Vulnerability: A Qualitative Framework for Assessing the Vulnerability of National and Regional Food Systems to the Multi-Dimensional Stressors of Phosphorus Scarcity","volume":"24","author":"Cordell","year":"2014","journal-title":"Glob. Environ. Chang."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"8479","DOI":"10.1021\/acs.est.9b03519","article-title":"New Training to Meet the Global Phosphorus Challenge","volume":"53","author":"Reitzel","year":"2019","journal-title":"Environ. Sci. Technol."},{"key":"ref_4","first-page":"25","article-title":"Phosphorus Availability in the 21st Century: Management of a Non-Renewable Resource","volume":"217","author":"Steen","year":"1998","journal-title":"Phosphorus Potassium"},{"key":"ref_5","first-page":"53","article-title":"Phosphorus in the Environment: Natural Flows and Human Interferences","volume":"25","author":"Smil","year":"2000","journal-title":"Annu. Rev. Environ. Resour."},{"key":"ref_6","first-page":"27","article-title":"The Precarious Geopolitics of Phosphorous","volume":"30","author":"Rosmarin","year":"2004","journal-title":"Down Earth Sci. Environ. Fortn."},{"key":"ref_7","doi-asserted-by":"crossref","unstructured":"Withers, P. (2019). Closing the Phosphorus Cycle. Nat. Sustain., 1001\u20131002.","DOI":"10.1038\/s41893-019-0428-6"},{"key":"ref_8","doi-asserted-by":"crossref","unstructured":"Withers, P., Forber, K., Lyon, C., Rothwell, S., Doody, D., Jarvie, H., Martin-Ortega, J., Jacobs, B., Cordell, D., and Patton, M. (2019). Towards Resolving the Phosphorus Chaos Created by Food Systems. Ambio A J. Hum. Environ.","DOI":"10.1007\/s13280-019-01255-1"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/j.chemosphere.2017.12.162","article-title":"Molecular Level Investigation of the Role of Peptide Interactions in the Glyphosate Analytics","volume":"196","author":"Ahmed","year":"2018","journal-title":"Chemosphere"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1016\/j.scitotenv.2017.02.007","article-title":"Glyphosate Binding in Soil as Revealed by Sorption Experiments and Quantum-Chemical Modeling","volume":"586","author":"Gros","year":"2017","journal-title":"Sci. Total Environ."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"244","DOI":"10.1007\/s10661-019-7387-2","article-title":"Influence of Metal Ions on Glyphosate Detection by FMOC-Cl","volume":"191","author":"Gros","year":"2019","journal-title":"Environ. Model. Assess."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1021\/es0013576","article-title":"Functional Characterization of Colloidal Phosphorus Species in the Soil Solution of Sandy Soils","volume":"35","author":"Hens","year":"2001","journal-title":"Environ. Sci. Technol."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1002\/jpln.201400327","article-title":"Innovative Methods in Soil Phosphorus Research: A Review","volume":"178","author":"Kruse","year":"2015","journal-title":"J. Soil Sci. Plant Nutr."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1772","DOI":"10.2134\/jeq2015.02.0085","article-title":"Phosphorus Containing Water Dispersible Nanoparticles in Arable Soil","volume":"44","author":"Jiang","year":"2015","journal-title":"J. Environ. Qual."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"4421","DOI":"10.1039\/C8CP07168C","article-title":"Infrared Spectroscopic Characterization of Phosphate Binding at the Goethite-Water Interface","volume":"21","author":"Ahmed","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1016\/j.jes.2017.12.001","article-title":"Impact of Crystalline and Amorphous Iron- and Aluminum Hydroxides on Mechanisms of Phosphate Adsorption and Desorption","volume":"70","author":"Gypser","year":"2018","journal-title":"J. Environ. Sci."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"437","DOI":"10.2134\/jeq1994.00472425002300030006x","article-title":"Managing Agricultural Phosphorus for Protection of Surface Waters: Issues and Options","volume":"23","author":"Sharpley","year":"1994","journal-title":"J. Environ. Qual."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"443","DOI":"10.1002\/jpln.201500552","article-title":"Impact of Anthropogenic Induced Nitrogen Input and Liming on Phosphorus Leaching in Forest Soils","volume":"179","author":"Holzmann","year":"2015","journal-title":"J. Soil Sci. Plant Nutr."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"425","DOI":"10.1002\/jpln.201600079","article-title":"Dissolved and Colloidal Phosphorus Fluxes in Forest Ecosystems\u2014An Almost Blind Spot in Ecosystem Research","volume":"179","author":"Bol","year":"2016","journal-title":"J. Soil Sci. Plant Nutr."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"1209","DOI":"10.1111\/j.1365-2389.2008.01063.x","article-title":"Water Flow Paths in Soil Control Element Exports in an Andean Tropical Montane Forest","volume":"59","author":"Boy","year":"2008","journal-title":"Eur. J. Soil Sci."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"835","DOI":"10.1080\/00103628009367083","article-title":"Soil Phosphorus Characterisation by 31 P Nuclear Magnetic Resonance","volume":"11","author":"Newman","year":"1980","journal-title":"Commun. Soil Sci. Plant Anal."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"602","DOI":"10.1021\/la00093a015","article-title":"The Protonation of Phosphate on the Surface of Goethite as Studied by CIR-FTIR and Electrophoretic Mobility","volume":"6","author":"Anderson","year":"1990","journal-title":"Langmuir"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1098\/rstb.2001.0837","article-title":"Inositol Phosphates in the Environment","volume":"357","author":"Turner","year":"2002","journal-title":"Philos. Trans. R. Soc. B"},{"key":"ref_24","doi-asserted-by":"crossref","unstructured":"Doolette, A., Smernik, R., and Dougherty, W. (2009). Spiking Improved Solution Phosphorus31 Nuclear Magnetic Resonance Identification of Soil Phosphorus Compounds. Soil Sci. Soc. Am. J., 73.","DOI":"10.2136\/sssaj2008.0192"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"253","DOI":"10.3390\/plants4020253","article-title":"Phytate (Inositol Hexakisphosphate) in Soil and Phosphate Acquisition from Inositol Phosphates by Higher Plants: A Review","volume":"4","author":"Gerke","year":"2015","journal-title":"Plants"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"757","DOI":"10.1080\/00103629909370244","article-title":"Identification of Soil Organic Phosphorus by 31 P Nuclear Magnetic Resonance Spectroscopy","volume":"30","author":"Pant","year":"1999","journal-title":"Commun. Soil. Sci. Plant Anal."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1007\/s11104-013-1731-z","article-title":"Soil Organic Phosphorus Transformations in a Boreal Forest Chronosequence","volume":"367","author":"Vincent","year":"2013","journal-title":"Plant Soil"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"159","DOI":"10.1002\/jpln.201500119","article-title":"Phosphorous Forms in Forest Soil Colloids as Revealed by Liquid-State P-NMR","volume":"179","author":"Missong","year":"2016","journal-title":"J. Soil Sci. Plant Nutr."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"557","DOI":"10.1002\/jpln.201700517","article-title":"Adsorption of Glycerophosphate on Goethite: A Macroscopic and Infrared Spectroscopic Study","volume":"181","author":"Li","year":"2017","journal-title":"J. Soil Sci. Plant Nutr."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"436","DOI":"10.1016\/j.jcis.2011.09.066","article-title":"An Investigation of the Mode of Sorption of Inositol Hexaphosphate to Goethite","volume":"367","author":"Johnson","year":"2012","journal-title":"J. Colloid Interface Sci."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"753","DOI":"10.2136\/sssaj2001.653753x","article-title":"Effects of pH and Electrolytes on Inositol Hexaphosphate Interaction with Goethite","volume":"65","author":"Celi","year":"2001","journal-title":"Soil Sci. Soc. Am. J."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1156","DOI":"10.1039\/c1em10013k","article-title":"Origin, Separation and Identification of Environmental Nanoparticles: A Review","volume":"13","author":"Tsao","year":"2011","journal-title":"J. Environ. Monit."},{"key":"ref_33","unstructured":"Tan, K. (2011). Principles of Soil Chemistry, Taylor & Francis. [4th ed.]. Books in Soils, Plants and the Environment."},{"key":"ref_34","unstructured":"Brady, N. (2017). The Nature and Properties of Soils, Pearson Education Ltd.. [15th ed.]."},{"key":"ref_35","doi-asserted-by":"crossref","unstructured":"Cornell, R.M., and Schwertmann, U. (2003). The Iron Oxides: Structure, Properties Reactions Occurrence and Uses, Wiley-VCH Verlag GmbH and Co. KGaA.","DOI":"10.1002\/3527602097"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"740","DOI":"10.1038\/264740a0","article-title":"Phosphate Adsorption on Goethite (\u03b1-FeOOOH)","volume":"264","author":"Parfitt","year":"1976","journal-title":"Nature"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1346\/CCMN.1992.0400103","article-title":"Fast and Slow Phosphate Sorption by Goethite-Rich Natural Materials","volume":"40","author":"Torrent","year":"1992","journal-title":"Clays Clay Miner."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"602","DOI":"10.1016\/j.jcis.2005.12.054","article-title":"Phosphate Adsorption on Synthetic Goethite and Akaganeite","volume":"298","author":"Chitrakar","year":"2006","journal-title":"J. Colloid Interface Sci."},{"key":"ref_39","doi-asserted-by":"crossref","unstructured":"Ahmed, A.A., Gypser, S., Freese, D., Leinweber, P., and Kuehn, O. (2020). Molecular Level Picture of the Interplay between pH and Phosphate Binding at the Goethite\u2013Water Interface. Phys. Chem. Chem. Phys.","DOI":"10.1039\/D0CP04698A"},{"key":"ref_40","doi-asserted-by":"crossref","unstructured":"Ognalaga, M., Frossard, E., and Thomas, F. (1994). Glucose-1-Phosphate and Myo-Inositol Hexaphosphate Adsorption Mechanisms on Goethite. Soil Sci. Soc. Am. J., 332\u2013337.","DOI":"10.2136\/sssaj1994.03615995005800020011x"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"878","DOI":"10.1002\/jpln.201500254","article-title":"Desorption of Myo-Inositol Hexakisphosphate and Phosphate from Goethite by Different Reagents","volume":"178","author":"Yan","year":"2015","journal-title":"J. Plant. Nutr. Soil Sci."},{"key":"ref_42","doi-asserted-by":"crossref","unstructured":"Kubicki, J.D. (2016). Molecular Modeling of Geochemical Reactions, Wiley and Sons.","DOI":"10.1002\/9781118845226"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"350","DOI":"10.1016\/j.jcis.2012.07.042","article-title":"Surface Complexes of Monomethyl Phosphate Stabilized by Hydrogen Bonding on Goethite (Alpha-FeOOH) Nanoparticles","volume":"386","author":"Persson","year":"2012","journal-title":"J. Colloid Interface Sci."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"14573","DOI":"10.1021\/la303111a","article-title":"ATR\u2013FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite","volume":"28","author":"Kubicki","year":"2012","journal-title":"Langmuir"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"296","DOI":"10.1016\/j.jcis.2005.06.070","article-title":"ATR-FTIR Investigation on the Complexation of Myo-Inositol Hexaphosphate with Aluminum Hydroxide","volume":"293","author":"Guan","year":"2006","journal-title":"J. Colloid Interface Sci."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"1531","DOI":"10.1039\/C7CP06245A","article-title":"Unravelling the Nature of Glyphosate Binding to Goethite Surfaces by Ab Initio Molecular Dynamics Simulations","volume":"20","author":"Ahmed","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"24316","DOI":"10.1039\/C9CP04032C","article-title":"QM\/MM Simulations of Organic Phosphorus Adsorption at the Diaspore\u2013Water Interface","volume":"21","author":"Ganta","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"71","DOI":"10.3389\/ffgc.2020.00071","article-title":"QM\/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface","volume":"3","author":"Ganta","year":"2020","journal-title":"Front. For. Glob. Chang."},{"key":"ref_49","first-page":"133","article-title":"Molecular Modelling\u2014Opportunities for Soil Research","volume":"52","author":"Gerzabek","year":"2001","journal-title":"Bodenkultur"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"9249","DOI":"10.1021\/la0487444","article-title":"Molecular Orbital Theory Study on Surface Complex Structures of Phosphates to Iron Hydroxides: Calculation of Vibrational Frequencies and Adsorption Energies","volume":"20","author":"Kwon","year":"2004","journal-title":"Langmuir"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"3587","DOI":"10.1016\/j.gca.2008.04.037","article-title":"Acid\u2013Base Properties of a Goethite Surface Model: A Theoretical View","volume":"72","author":"Aquino","year":"2008","journal-title":"Geochim. Cosmochim. Acta"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1111\/j.1365-2389.1997.tb00189.x","article-title":"Effects of Crystallinity of Goethite: II. Rates of Sorption and Desorption of Phosphate","volume":"48","author":"Strauss","year":"1997","journal-title":"Eur. J. Soil Sci."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"439","DOI":"10.1016\/j.jcis.2009.04.072","article-title":"pH-Dependent Surface Charging and Points of Zero Charge. IV. Update and New Approach","volume":"337","author":"Kosmulski","year":"2009","journal-title":"J. Colloid Interface Sci."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"1198","DOI":"10.1002\/anie.200802019","article-title":"QM\/MM Methods for Biomolecular Systems","volume":"48","author":"Senn","year":"2009","journal-title":"Angew. Chem."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"1021","DOI":"10.1007\/s11802-016-3171-x","article-title":"Adsorption Mechanism of Water Molecule on Goethite (010) Surface","volume":"15","author":"Xiu","year":"2016","journal-title":"J. Ocean Univ. China"},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"11566","DOI":"10.1039\/c1jm10381d","article-title":"Thermodynamic Modelling of Nanomorphologies of Hematite and Goethite","volume":"21","author":"Guo","year":"2011","journal-title":"J. Mater. Chem."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1006\/jcis.1996.0030","article-title":"Structure and Bonding of Orthophosphate Ions at the Iron Oxide\u2013Aqueous Interface","volume":"177","author":"Persson","year":"1996","journal-title":"J. Colloid Interface Sci."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1016\/j.jcis.2014.09.057","article-title":"Surface Loading Effects on Orthophosphate Surface Complexation at the Goethite\/Water Interface as Examined by Extended X-Ray Absorption Fine Structure (EXAFS) Spectroscopy","volume":"437","author":"Abdala","year":"2015","journal-title":"J. Colloid Interface Sci."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD\u2014Visual Molecular Dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_60","doi-asserted-by":"crossref","unstructured":"Monticelli, L., and Salonen, E. (2013). Introduction to QM\/MM Simulations. Biomolecular Simulations: Methods and Protocols, Humana Press.","DOI":"10.1007\/978-1-62703-017-5"},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"e4","DOI":"10.1017\/S0033583515000256","article-title":"Modeling and Simulation of Protein\u2013Surface Interactions: Achievements and Challenges","volume":"49","author":"Ozboyaci","year":"2016","journal-title":"Q. Rev. Biophys."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1016\/j.cpc.2004.12.014","article-title":"Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach","volume":"167","author":"VandeVondele","year":"2005","journal-title":"Comput. Phys. Commun."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1007\/s00214-005-0655-y","article-title":"Pseudopotentials for H to Kr Optimized for Gradient-Corrected Exchange-Correlation Functionals","volume":"114","author":"Krack","year":"2005","journal-title":"Theor. Chem. Acc."},{"key":"ref_64","doi-asserted-by":"crossref","unstructured":"VandeVondele, J., and Hutter, J. (2007). Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases. J. Chem. Phys., 127.","DOI":"10.1063\/1.2770708"},{"key":"ref_65","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."},{"key":"ref_66","doi-asserted-by":"crossref","unstructured":"Grimme, S., Antony, J., Ehrlich, S., and Krieg, H. (2010). A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu. J. Phys. Chem., 132.","DOI":"10.1063\/1.3382344"},{"key":"ref_67","unstructured":"Mundy, C.J., Balasubramanian, S., Bagchi, K., Hutter, J., Kuo, A.S.I., Laino, T., and VandeVondele, J. (2020, November 12). Frontiers in Simulation Technology (FIST). (accessed by CP2K, version 5.1). Available online: www.cp2k.org."},{"key":"ref_68","unstructured":"CP2K (2020, November 12). Open Source Molecular Dynamics Code. Available online: https:\/\/www.cp2k.org\/."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"194103","DOI":"10.1063\/5.0007045","article-title":"CP2K: An electronic structure and molecular dynamics software package\u2014Quickstep: Efficient and accurate electronic structure calculations","volume":"152","author":"Iannuzzi","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"1255","DOI":"10.1021\/jp0363287","article-title":"Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field","volume":"108","author":"Cygan","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"6269","DOI":"10.1021\/j100308a038","article-title":"The Missing Term in Effective Pair Potentials","volume":"91","author":"Berendsen","year":"1987","journal-title":"J. Phys. Chem."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"2359","DOI":"10.1002\/jcc.21816","article-title":"SwissParam: A Fast Force Field Generation Tool for Small Organic Molecules","volume":"32","author":"Zoete","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"1370","DOI":"10.1021\/ct6001169","article-title":"An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM\/MM Simulations","volume":"2","author":"Laino","year":"2006","journal-title":"J. Chem. Theory Comput."},{"key":"ref_74","doi-asserted-by":"crossref","unstructured":"Bussi, G., Donadio, D., and Parrinello, M. (2007). Canonical Sampling through Velocity Rescaling. J. Chem. Phys.","DOI":"10.1063\/1.2408420"},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","article-title":"The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies: Some Procedures with Reduced Errors","volume":"19","author":"Boys","year":"1970","journal-title":"Mol. Phys."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"2007","DOI":"10.1021\/ci200217w","article-title":"TRAVIS\u2014A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories","volume":"51","author":"Brehm","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"6608","DOI":"10.1039\/c3cp44302g","article-title":"Computing Vibrational Spectra from Ab Initio Molecular Dynamics","volume":"15","author":"Thomas","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"3207","DOI":"10.1039\/C4CP05272B","article-title":"Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra","volume":"17","author":"Thomas","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"2092","DOI":"10.1021\/acs.jcim.8b00501","article-title":"An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data","volume":"58","author":"Brehm","year":"2018","journal-title":"J. Chem. Inf. Model."},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"52","DOI":"10.1016\/j.apgeochem.2017.05.026","article-title":"Environmental Geochemistry Significance of Organic Phosphorus: An Insight from Its Adsorption on Iron Oxides","volume":"84","author":"Yan","year":"2017","journal-title":"J. Appl. Geochem."},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"3090","DOI":"10.1021\/es010295w","article-title":"Adsorption of Glyphosate on Goethite: Molecular Characterization of Surface Complexes","volume":"36","author":"Sheals","year":"2002","journal-title":"Environ. Sci. Technol."},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"1827","DOI":"10.1021\/la961039d","article-title":"Nucleation and Growth Mechanisms of Fe Oxyhydroxide in the Presence of PO4 Ions. 2. P K-Edge EXAFS Study","volume":"13","author":"Rose","year":"1997","journal-title":"Langmuir"},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"3836","DOI":"10.1021\/es052363a","article-title":"Molecular Orbital Theory Study on Surface Complex Structures of Glyphosate on Goethite: Calculation of Vibrational Frequencies","volume":"40","author":"Tribe","year":"2006","journal-title":"Environ. Sci. Technol."},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"216","DOI":"10.1111\/j.1365-2389.1962.tb00699.x","article-title":"The Adsorption of Inositol Phosphates and Glycerophosphate by Soil Clays, Clay Minerals, and Hydrated Sesquioxides in Acid Media","volume":"13","author":"Anderson","year":"1962","journal-title":"J. Soil Sci."},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"574","DOI":"10.1097\/00010694-199908000-00005","article-title":"Interaction of Inositol Hexaphosphate on Clays: Adsorption and Charging Phenomena","volume":"164","author":"Celi","year":"1999","journal-title":"Soil Sci."},{"key":"ref_86","doi-asserted-by":"crossref","unstructured":"Colthup, N.B., Daly, L.H., and Wiberley, S.E. (1990). Compounds Containing Boron, Silicon, Phosphorus, Sulfur, or Halogen. Introduction to Infrared and Raman Spectroscopy, Academic Press. [3rd ed.].","DOI":"10.1016\/B978-0-08-091740-5.50015-6"},{"key":"ref_87","doi-asserted-by":"crossref","first-page":"18760","DOI":"10.1021\/la1026152","article-title":"Adsorption, Desorption, and Surface-Promoted Hydrolysis of Glucose-1-Phosphate in Aqueous Goethite (Alpha-Feooh) Suspensions","volume":"26","author":"Olsson","year":"2010","journal-title":"Langmuir"},{"key":"ref_88","first-page":"119","article-title":"Vibrational Spectroscopy of the Hydrogen Bond: An Ab Initio Quantum-Chemical Perspective","volume":"18","author":"Jordan","year":"1999","journal-title":"Null"},{"key":"ref_89","doi-asserted-by":"crossref","first-page":"4224","DOI":"10.1021\/acs.jpca.5b01561","article-title":"Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil\u2013Water Complexes and Uracil Dimers","volume":"119","author":"Fornaro","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"ref_90","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1006\/jcis.2001.7773","article-title":"ATR\u2013FTIR Spectroscopic Investigation on Phosphate Adsorption Mechanisms at the Ferrihydrite\u2013Water Interface","volume":"241","author":"Arai","year":"2001","journal-title":"J. Colloid Interface Sci."},{"key":"ref_91","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1071\/CH9680037","article-title":"Phosphato Complexes of Cobalt(III). I. General Structural and Hydrolytic Properties","volume":"21","author":"Lincoln","year":"1968","journal-title":"Aust. J. Chem."},{"key":"ref_92","doi-asserted-by":"crossref","first-page":"731","DOI":"10.3389\/fchem.2019.00731","article-title":"Molecular Basis of Water Activity in Glycerol\u2013Water Mixtures","volume":"7","author":"Nakagawa","year":"2019","journal-title":"Front. Chem."},{"key":"ref_93","doi-asserted-by":"crossref","first-page":"436","DOI":"10.1366\/10-06183","article-title":"Nature of Hydrogen Bonding of Water Molecules in Aqueous Solutions of Glycerol by Attenuated Total Reflection (ATR) Infrared Spectroscopy","volume":"65","author":"Kataoka","year":"2011","journal-title":"Appl. Spectrosc."},{"key":"ref_94","doi-asserted-by":"crossref","first-page":"526","DOI":"10.1071\/SR17333","article-title":"In Situ ATR-FTIR Spectroscopic Study of the Co-Adsorption of Myo-Inositol Hexakisphosphate and Zn(II) on Goethite","volume":"56","author":"Yan","year":"2018","journal-title":"Soil Res."},{"key":"ref_95","unstructured":"Peak Fit v4 (2003). Peak Separation and Analysis Software, SPSS Science, Inc."},{"key":"ref_96","doi-asserted-by":"crossref","unstructured":"FAO (2009). FAO\u2019s Director-General on How to Feed the World in 2050. Popul. Dev. Rev., 35, 837\u2013839.","DOI":"10.1111\/j.1728-4457.2009.00312.x"},{"key":"ref_97","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1007\/BF00000133","article-title":"On the Presence of Organic Phosphate in Some Camargue Sediments: Evidence for the Importance of Phytate","volume":"252","author":"Golterman","year":"1993","journal-title":"Hydrobiologia"}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/26\/1\/160\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T10:48:42Z","timestamp":1760179722000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/26\/1\/160"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,12,31]]},"references-count":97,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2021,1]]}},"alternative-id":["molecules26010160"],"URL":"https:\/\/doi.org\/10.3390\/molecules26010160","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.13227782","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv.13227782.v1","asserted-by":"object"}]},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,12,31]]}}}