[{"publication_status":"published","date_updated":"2024-04-12T18:34:32Z","intvolume":"        26","title":"Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations","year":"2024","author":[{"id":"24135","orcid":"0000-0002-5708-7632","last_name":"Lass","first_name":"Michael","full_name":"Lass, Michael"},{"full_name":"Kenter, Tobias","first_name":"Tobias","last_name":"Kenter","id":"3145"},{"full_name":"Plessl, Christian","orcid":"0000-0001-5728-9982","first_name":"Christian","last_name":"Plessl","id":"16153"},{"last_name":"Brehm","first_name":"Martin","full_name":"Brehm, Martin","id":"100167"}],"publication_identifier":{"issn":["1099-4300"]},"doi":"10.3390/e26040322","article_number":"322","language":[{"iso":"eng"}],"abstract":[{"text":"We present a novel approach to characterize and quantify microheterogeneity and microphase separation in computer simulations of complex liquid mixtures. Our post-processing method is based on local density fluctuations of the different constituents in sampling spheres of varying size. It can be easily applied to both molecular dynamics (MD) and Monte Carlo (MC) simulations, including periodic boundary conditions. Multidimensional correlation of the density distributions yields a clear picture of the domain formation due to the subtle balance of different interactions. We apply our approach to the example of force field molecular dynamics simulations of imidazolium-based ionic liquids with different side chain lengths at different temperatures, namely 1-ethyl-3-methylimidazolium chloride, 1-hexyl-3-methylimidazolium chloride, and 1-decyl-3-methylimidazolium chloride, which are known to form distinct liquid domains. We put the results into the context of existing microheterogeneity analyses and demonstrate the advantages and sensitivity of our novel method. Furthermore, we show how to estimate the configuration entropy from our analysis, and we investigate voids in the system. The analysis has been implemented into our program package TRAVIS and is thus available as free software.","lang":"eng"}],"issue":"4","publication":"Entropy","type":"journal_article","department":[{"_id":"27"},{"_id":"518"},{"_id":"803"}],"date_created":"2024-04-12T18:31:39Z","status":"public","user_id":"24135","volume":26,"publisher":"MDPI AG","_id":"53474","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"chicago":"Lass, Michael, Tobias Kenter, Christian Plessl, and Martin Brehm. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” <i>Entropy</i> 26, no. 4 (2024). <a href=\"https://doi.org/10.3390/e26040322\">https://doi.org/10.3390/e26040322</a>.","short":"M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).","ieee":"M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations,” <i>Entropy</i>, vol. 26, no. 4, Art. no. 322, 2024, doi: <a href=\"https://doi.org/10.3390/e26040322\">10.3390/e26040322</a>.","apa":"Lass, M., Kenter, T., Plessl, C., &#38; Brehm, M. (2024). Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. <i>Entropy</i>, <i>26</i>(4), Article 322. <a href=\"https://doi.org/10.3390/e26040322\">https://doi.org/10.3390/e26040322</a>","bibtex":"@article{Lass_Kenter_Plessl_Brehm_2024, title={Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations}, volume={26}, DOI={<a href=\"https://doi.org/10.3390/e26040322\">10.3390/e26040322</a>}, number={4322}, journal={Entropy}, publisher={MDPI AG}, author={Lass, Michael and Kenter, Tobias and Plessl, Christian and Brehm, Martin}, year={2024} }","ama":"Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations. <i>Entropy</i>. 2024;26(4). doi:<a href=\"https://doi.org/10.3390/e26040322\">10.3390/e26040322</a>","mla":"Lass, Michael, et al. “Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” <i>Entropy</i>, vol. 26, no. 4, 322, MDPI AG, 2024, doi:<a href=\"https://doi.org/10.3390/e26040322\">10.3390/e26040322</a>."}},{"_id":"45013","language":[{"iso":"eng"}],"page":"4775-4785","volume":14,"user_id":"100167","doi":"10.1021/acs.jpclett.3c00595","author":[{"last_name":"Codescu","first_name":"M.-A.","full_name":"Codescu, M.-A."},{"first_name":"T.","last_name":"Kunze","full_name":"Kunze, T."},{"first_name":"M.","last_name":"Weiß","full_name":"Weiß, M."},{"id":"100167","last_name":"Brehm","first_name":"Martin","full_name":"Brehm, Martin"},{"first_name":"O.","last_name":"Kornilov","full_name":"Kornilov, O."},{"full_name":"Sebastiani, D.","last_name":"Sebastiani","first_name":"D."},{"last_name":"Nibbering","first_name":"E. T. J.","full_name":"Nibbering, E. T. J."}],"status":"public","year":"2023","title":"Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole","intvolume":"        14","date_updated":"2023-05-16T20:49:18Z","date_created":"2023-05-16T20:22:06Z","department":[{"_id":"803"}],"type":"journal_article","citation":{"apa":"Codescu, M.-A., Kunze, T., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., &#38; Nibbering, E. T. J. (2023). Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. <i>J. Phys. Chem. Lett.</i>, <i>14</i>, 4775–4785. <a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">https://doi.org/10.1021/acs.jpclett.3c00595</a>","ieee":"M.-A. Codescu <i>et al.</i>, “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole,” <i>J. Phys. Chem. Lett.</i>, vol. 14, pp. 4775–4785, 2023, doi: <a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">10.1021/acs.jpclett.3c00595</a>.","short":"M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.","chicago":"Codescu, M.-A., T. Kunze, M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.” <i>J. Phys. Chem. Lett.</i> 14 (2023): 4775–85. <a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">https://doi.org/10.1021/acs.jpclett.3c00595</a>.","mla":"Codescu, M. A., et al. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole.” <i>J. Phys. Chem. Lett.</i>, vol. 14, 2023, pp. 4775–85, doi:<a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">10.1021/acs.jpclett.3c00595</a>.","ama":"Codescu M-A, Kunze T, Weiß M, et al. Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole. <i>J Phys Chem Lett</i>. 2023;14:4775-4785. doi:<a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">10.1021/acs.jpclett.3c00595</a>","bibtex":"@article{Codescu_Kunze_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2023, title={Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole}, volume={14}, DOI={<a href=\"https://doi.org/10.1021/acs.jpclett.3c00595\">10.1021/acs.jpclett.3c00595</a>}, journal={J. Phys. Chem. Lett.}, author={Codescu, M.-A. and Kunze, T. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}, year={2023}, pages={4775–4785} }"},"publication":"J. Phys. Chem. Lett.","extern":"1"},{"_id":"45012","language":[{"iso":"eng"}],"page":"8755-8766","volume":"25 (12)","user_id":"100167","doi":"10.1039/D2CP05636D","author":[{"full_name":"Roos, E.","first_name":"E.","last_name":"Roos"},{"first_name":"D.","last_name":"Sebastiani","full_name":"Sebastiani, D."},{"first_name":"Martin","last_name":"Brehm","full_name":"Brehm, Martin","id":"100167"}],"title":"A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures","year":"2023","status":"public","date_updated":"2023-05-16T20:49:07Z","date_created":"2023-05-16T20:22:06Z","department":[{"_id":"803"}],"type":"journal_article","citation":{"ieee":"E. Roos, D. Sebastiani, and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures,” <i>Phys. Chem. Chem. 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Phys.</i>, vol. 25 (12), 2023, pp. 8755–66, doi:<a href=\"https://doi.org/10.1039/D2CP05636D\">10.1039/D2CP05636D</a>.","bibtex":"@article{Roos_Sebastiani_Brehm_2023, title={A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures}, volume={25 (12)}, DOI={<a href=\"https://doi.org/10.1039/D2CP05636D\">10.1039/D2CP05636D</a>}, journal={Phys. Chem. Chem. Phys.}, author={Roos, E. and Sebastiani, D. and Brehm, Martin}, year={2023}, pages={8755–8766} }","ama":"Roos E, Sebastiani D, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. <i>Phys Chem Chem Phys</i>. 2023;25 (12):8755-8766. doi:<a href=\"https://doi.org/10.1039/D2CP05636D\">10.1039/D2CP05636D</a>"},"publication":"Phys. Chem. Chem. Phys.","extern":"1"},{"publication":"J. Polym. Sci.","citation":{"short":"J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. 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Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. <i>J Polym Sci</i>. 2023;61 (5):372-384. doi:<a href=\"https://doi.org/10.1002/pol.20220687\">10.1002/pol.20220687</a>","bibtex":"@article{Radicke_Roos_Sebastiani_Brehm_Kressler_2023, title={Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose}, volume={61 (5)}, DOI={<a href=\"https://doi.org/10.1002/pol.20220687\">10.1002/pol.20220687</a>}, journal={J. Polym. Sci.}, author={Radicke, J. and Roos, E. and Sebastiani, D. and Brehm, Martin and Kressler, J.}, year={2023}, pages={372–384} }","mla":"Radicke, J., et al. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.” <i>J. Polym. Sci.</i>, vol. 61 (5), 2023, pp. 372–84, doi:<a href=\"https://doi.org/10.1002/pol.20220687\">10.1002/pol.20220687</a>."},"extern":"1","date_created":"2023-05-16T20:22:06Z","type":"journal_article","department":[{"_id":"803"}],"status":"public","title":"Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose","year":"2023","author":[{"last_name":"Radicke","first_name":"J.","full_name":"Radicke, J."},{"last_name":"Roos","first_name":"E.","full_name":"Roos, E."},{"full_name":"Sebastiani, D.","last_name":"Sebastiani","first_name":"D."},{"full_name":"Brehm, Martin","first_name":"Martin","last_name":"Brehm","id":"100167"},{"full_name":"Kressler, J.","first_name":"J.","last_name":"Kressler"}],"date_updated":"2023-05-16T20:48:58Z","page":"372-384","language":[{"iso":"eng"}],"_id":"45011","doi":"10.1002/pol.20220687","user_id":"100167","volume":"61 (5)"},{"extern":"1","publication":"ChemPhysChem","citation":{"bibtex":"@article{Yang_Cheramy_Brehm_Xu_2022, title={Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations}, volume={23 (11)}, DOI={<a href=\"https://doi.org/10.1002/cphc.202200161\">10.1002/cphc.202200161</a>}, journal={ChemPhysChem}, author={Yang, Y. and Cheramy, J. and Brehm, Martin and Xu, Y.}, year={2022}, pages={e202200161} }","ama":"Yang Y, Cheramy J, Brehm M, Xu Y. Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations. <i>ChemPhysChem</i>. 2022;23 (11):e202200161. doi:<a href=\"https://doi.org/10.1002/cphc.202200161\">10.1002/cphc.202200161</a>","mla":"Yang, Y., et al. “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and Ab Initio Molecular Dynamics Simulations.” <i>ChemPhysChem</i>, vol. 23 (11), 2022, p. e202200161, doi:<a href=\"https://doi.org/10.1002/cphc.202200161\">10.1002/cphc.202200161</a>.","chicago":"Yang, Y., J. Cheramy, Martin Brehm, and Y. Xu. “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and Ab Initio Molecular Dynamics Simulations.” <i>ChemPhysChem</i> 23 (11) (2022): e202200161. <a href=\"https://doi.org/10.1002/cphc.202200161\">https://doi.org/10.1002/cphc.202200161</a>.","short":"Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.","ieee":"Y. Yang, J. Cheramy, M. Brehm, and Y. Xu, “Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The ‘Clusters-in-a-Liquid’ Model and ab initio Molecular Dynamics Simulations,” <i>ChemPhysChem</i>, vol. 23 (11), p. e202200161, 2022, doi: <a href=\"https://doi.org/10.1002/cphc.202200161\">10.1002/cphc.202200161</a>.","apa":"Yang, Y., Cheramy, J., Brehm, M., &#38; Xu, Y. (2022). Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations. <i>ChemPhysChem</i>, <i>23 (11)</i>, e202200161. <a href=\"https://doi.org/10.1002/cphc.202200161\">https://doi.org/10.1002/cphc.202200161</a>"},"type":"journal_article","department":[{"_id":"803"}],"date_created":"2023-05-16T20:22:05Z","date_updated":"2023-05-16T20:48:47Z","title":"Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations","year":"2022","status":"public","author":[{"full_name":"Yang, Y.","first_name":"Y.","last_name":"Yang"},{"full_name":"Cheramy, J.","last_name":"Cheramy","first_name":"J."},{"full_name":"Brehm, Martin","first_name":"Martin","last_name":"Brehm","id":"100167"},{"last_name":"Xu","first_name":"Y.","full_name":"Xu, Y."}],"doi":"10.1002/cphc.202200161","user_id":"100167","volume":"23 (11)","page":"e202200161","language":[{"iso":"eng"}],"_id":"45007"},{"extern":"1","publication":"JACS Au","citation":{"bibtex":"@article{Chahal_Roy_Brehm_Banerjee_Bryantsev_Lam_2022, title={Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt}, volume={2 (12)}, DOI={<a href=\"https://doi.org/10.1021/jacsau.2c00526\">10.1021/jacsau.2c00526</a>}, journal={JACS Au}, author={Chahal, R. and Roy, S. and Brehm, Martin and Banerjee, S. and Bryantsev, V. and Lam, S.}, year={2022}, pages={2693–2702} }","ama":"Chahal R, Roy S, Brehm M, Banerjee S, Bryantsev V, Lam S. Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt. <i>JACS Au</i>. 2022;2 (12):2693-2702. doi:<a href=\"https://doi.org/10.1021/jacsau.2c00526\">10.1021/jacsau.2c00526</a>","mla":"Chahal, R., et al. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” <i>JACS Au</i>, vol. 2 (12), 2022, pp. 2693–702, doi:<a href=\"https://doi.org/10.1021/jacsau.2c00526\">10.1021/jacsau.2c00526</a>.","chicago":"Chahal, R., S. Roy, Martin Brehm, S. Banerjee, V. Bryantsev, and S. Lam. “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” <i>JACS Au</i> 2 (12) (2022): 2693–2702. <a href=\"https://doi.org/10.1021/jacsau.2c00526\">https://doi.org/10.1021/jacsau.2c00526</a>.","short":"R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2 (12) (2022) 2693–2702.","ieee":"R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, and S. Lam, “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt,” <i>JACS Au</i>, vol. 2 (12), pp. 2693–2702, 2022, doi: <a href=\"https://doi.org/10.1021/jacsau.2c00526\">10.1021/jacsau.2c00526</a>.","apa":"Chahal, R., Roy, S., Brehm, M., Banerjee, S., Bryantsev, V., &#38; Lam, S. (2022). Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt. <i>JACS Au</i>, <i>2 (12)</i>, 2693–2702. <a href=\"https://doi.org/10.1021/jacsau.2c00526\">https://doi.org/10.1021/jacsau.2c00526</a>"},"type":"journal_article","department":[{"_id":"803"}],"date_created":"2023-05-16T20:22:05Z","date_updated":"2023-05-16T20:48:09Z","status":"public","year":"2022","title":"Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt","author":[{"full_name":"Chahal, R.","last_name":"Chahal","first_name":"R."},{"first_name":"S.","last_name":"Roy","full_name":"Roy, S."},{"id":"100167","full_name":"Brehm, Martin","last_name":"Brehm","first_name":"Martin"},{"full_name":"Banerjee, S.","last_name":"Banerjee","first_name":"S."},{"full_name":"Bryantsev, V.","first_name":"V.","last_name":"Bryantsev"},{"full_name":"Lam, S.","last_name":"Lam","first_name":"S."}],"user_id":"100167","doi":"10.1021/jacsau.2c00526","volume":"2 (12)","page":"2693-2702","_id":"45010","language":[{"iso":"eng"}]},{"extern":"1","citation":{"apa":"Taherivardanjani, S., Blasius, J., Brehm, M., Dötzer, R., &#38; Kirchner, B. 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