Ohshima, H. Theory of Colloid and Interfacial Electric Phenomena (Elsevier Academic Press, 2006).Bocquet, L. & Charlaix, E. Nanofluidics, from bulk to interfaces. Chem. Soc. Rev. 39, 1073–1095 (2010).Article
CAS
PubMed
Google Scholar
Eijkel, J. C. T. & Berg, A. V. D. Nanofluidics: what is it and what can we expect from it? Microfluid Nanofluid 1, 249–267 (2005).Article
CAS
Google Scholar
Haywood, D. G., Saha-Shah, A., Baker, L. A. & Jacobson, S. C. Fundamental studies of nanofluidics: nanopores, nanochannels, and nanopipets. Anal. Chem. 87, 172–187 (2015).Article
CAS
PubMed
Google Scholar
Karniadakis, G., Beskok, A., Aluru, N. Microflows and Nanoflows Fundamentals and Simulation, 1 edn. (Springer, 2005).Bonthuis, D. J. & Netz, R. R. Beyond the continuum: how molecular solvent structure affects electrostatics and hydrodynamics at solid–electrolyte interfaces. J. Phys. Chem. B 117, 11397–11413 (2013).Article
CAS
PubMed
Google Scholar
Rezaei, M. et al. Interfacial, electroviscous, and nonlinear dielectric effects on electrokinetics at highly charged surfaces. J. Phys. Chem. B 125, 4767–4778 (2021).Article
CAS
PubMed
PubMed Central
Google Scholar
Matyushov, D. V. Electrophoretic mobility without charge driven by polarisation of the nanoparticle–water interface. Mol. Phys. 112, 2029–2039 (2014).Article
ADS
CAS
Google Scholar
Bouzigues, C. I., Tabeling, P. & Bocquet, L. Nanofluidics in the debye layer at hydrophilic and hydrophobic surfaces. Phys. Rev. Lett. 101, 114503 (2008).Article
ADS
CAS
PubMed
Google Scholar
Huang, D. M., Sendner, C., Horinek, D., Netz, R. R. & Bocquet, L. Water slippage versus contact angle: a quasiuniversal relationship. Phys. Rev. Lett. 101, 226101 (2008).Article
ADS
PubMed
Google Scholar
Geng, X. et al. Slip length and structure of liquid water flowing past atomistic smooth charged walls. Sci. Rep. 9, 18957 (2019).Article
ADS
CAS
PubMed
PubMed Central
Google Scholar
Ohshima, H. Electrophoretic mobility of a liquid drop with a slip surface. Colloid Polym. Sci. 299, 1353–1356 (2021).Article
CAS
Google Scholar
Kavokine, N., Bocquet, M.-L. & Bocquet, L. Fluctuation-induced quantum friction in nanoscale water flows. Nature 602, 84–90 (2022).Article
ADS
CAS
PubMed
Google Scholar
Mahapatra, P., Ohshima, H. & Gopmandal, P. P. Effect of hydrodynamic slip on the electrophoresis of hydrophobic spherical particles in a solution of general electrolytes. Colloid Polym. Sci. 300, 1311–1325 (2022).Article
CAS
Google Scholar
Siria, A. et al. Giant osmotic energy conversion measured in a single transmembrane boron nitride nanotube. Nature 494, 455–458 (2013).Article
ADS
CAS
PubMed
Google Scholar
Secchi, E., Niguès, A., Jubin, L., Siria, A. & Bocquet, L. Scaling behavior for ionic transport and its fluctuations in individual carbon nanotubes. Phys. Rev. Lett. 116, 154501 (2016).Article
ADS
PubMed
PubMed Central
Google Scholar
Hong, S. et al. Scalable graphene-based membranes for ionic sieving with ultrahigh charge selectivity. Nano Lett. 17, 728–732 (2017).Article
ADS
CAS
PubMed
Google Scholar
Feng, J. et al. Single-layer MoS2 nanopores as nanopower generators. Nature 536, 197–200 (2016).Article
ADS
CAS
PubMed
Google Scholar
Agmon, N. et al. Protons and hydroxide ions in aqueous systems. Chem. Rev. 116, 7642–7672 (2016).Article
CAS
PubMed
PubMed Central
Google Scholar
Beattie, J. K. & Djerdjev, A. M. The pristine oil/water interface: surfactant-free hydroxide-charged emulsions. Angew. Chem. Int Ed. 43, 3568–3571 (2004).Article
CAS
Google Scholar
Jabloński, J., Janusz, W. & Szczypa, J. Adsorption properties of the stearic acid-octadecane particles in aqueous solutions. J. Dispers. Sci. Technol. 20, 165–175 (1999).Article
Google Scholar
Li, C. & Somasundaran, P. Reversal of bubble charge in multivalent inorganic salt solutions—effect of magnesium. J. Colloid Interface Sci. 146, 215–218 (1991).Article
ADS
CAS
Google Scholar
Lützenkirchen, J., Preočanin, T. & Kallay, N. A macroscopic water structure based model for describing charging phenomena at inert hydrophobic surfaces in aqueous electrolyte solutions. Phys. Chem. Chem. Phys. 10, 4946–4955 (2008).Article
PubMed
Google Scholar
Marinova, K. G. et al. Charging of oil−water interfaces due to spontaneous adsorption of hydroxyl ions. Langmuir 12, 2045–2051 (1996).Article
CAS
Google Scholar
Yang, C., Dabros, T., Li, D., Czarnecki, J. & Masliyah, J. H. Measurement of the zeta potential of gas bubbles in aqueous solutions by microelectrophoresis method. J. Colloid Interface Sci. 243, 128–135 (2001).Article
ADS
CAS
Google Scholar
Snapp, P. et al. Interaction of 2D materials with liquids: wettability, electrochemical properties, friction, and emerging directions. NPG Asia Mater. 12, 22 (2020).Article
Google Scholar
Kunz, W. Specific Ion Effects (WORLD SCIENTIFIC, 2009).Yan, X. et al. Central role of bicarbonate anions in charging water/hydrophobic interfaces. J. Phys. Chem. Lett. 9, 96–103 (2018).Article
ADS
CAS
PubMed
Google Scholar
Roger, K. & Cabane, B. Why are hydrophobic/water interfaces negatively charged? Angew. Chem. Int Ed. 51, 5625–5628 (2012).Article
CAS
Google Scholar
Uematsu, Y., Bonthuis, D. J. & Netz, R. R. Nanomolar surface-active charged impurities account for the zeta potential of hydrophobic surfaces. Langmuir 36, 3645–3658 (2020).Article
CAS
PubMed
Google Scholar
Jena, K. C., Scheu, R. & Roke, S. Surface impurities are not responsible for the charge on the oil/water interface: a comment. Angew. Chem. Int Ed. 51, 12938–12940 (2012).Article
CAS
Google Scholar
Pullanchery, S., Kulik, S., Rehl, B., Hassanali, A. & Roke, S. Charge transfer across C–H⋅⋅⋅O hydrogen bonds stabilizes oil droplets in water. Science 374, 1366–1370 (2021).Article
ADS
CAS
PubMed
Google Scholar
Samson, J.-S., Scheu, R., Smolentsev, N., Rick, S. W. & Roke, S. Sum frequency spectroscopy of the hydrophobic nanodroplet/water interface: Absence of hydroxyl ion and dangling OH bond signatures. Chem. Phys. Lett. 615, 124–131 (2014).Article
ADS
CAS
Google Scholar
de Aguiar, H. B., de Beer, A. G. F., Strader, M. L. & Roke, S. The interfacial tension of nanoscopic oil droplets in water is hardly affected by SDS surfactant. J. Am. Chem. Soc. 132, 2122–2123 (2010).Article
PubMed
Google Scholar
Poli, E., Jong, K. H. & Hassanali, A. Charge transfer as a ubiquitous mechanism in determining the negative charge at hydrophobic interfaces. Nat. Commun. 11, 901 (2020).Article
ADS
CAS
PubMed
PubMed Central
Google Scholar
Tuckerman, M. E., Chandra, A. & Marx, D. Structure and dynamics of OH-(aq). Acc. Chem. Res 39, 151–158 (2006).Article
CAS
PubMed
Google Scholar
Agmon, N. The grotthuss mechanism. Chem. Phys. Lett. 244, 456–462 (1995).Article
ADS
CAS
Google Scholar
Lütgebaucks, C., Gonella, G. & Roke, S. Optical label-free and model-free probe of the surface potential of nanoscale and microscopic objects in aqueous solution. Phys. Rev. B 94, 195410 (2016).Article
ADS
Google Scholar
de Beer, A. G. F., Campen, R. K. & Roke, S. Separating surface structure and surface charge with second-harmonic and sum-frequency scattering. Phys. Rev. B 82, 235431 (2010).Article
ADS
Google Scholar
Bischoff, M., Biriukov, D., Předota, M., Roke, S. & Marchioro, A. Surface potential and interfacial water order at the amorphous TiO2 nanoparticle/aqueous interface. J. Phys. Chem. C 124, 10961–10974 (2020).Article
CAS
Google Scholar
Marchioro, A. et al. Surface characterization of colloidal silica nanoparticles by second harmonic scattering: quantifying the surface potential and interfacial water order. J. Phys. Chem. C 123, 20393–20404 (2019).Article
CAS
Google Scholar
Pullanchery, S., Kulik, S., Okur, H. I., de Aguiar, H. B. & Roke, S. On the stability and necessary electrophoretic mobility of bare oil nanodroplets in water. J. Chem. Phys. 152, 241104 (2020).Article
ADS
CAS
PubMed
Google Scholar
de Aguiar, H. B., Samson, J.-S. & Roke, S. Probing nanoscopic droplet interfaces in aqueous solution with vibrational sum-frequency scattering: a study of the effects of path length, droplet density and pulse energy. Chem. Phys. Lett. 512, 76–80 (2011).Article
ADS
Google Scholar
Pullanchery, S., Kulik, S. & Roke, S. Water structure at the hydrophobic nanodroplet surface revealed by vibrational sum frequency scattering using isotopic dilution. J. Phys. Chem. B. 126, 3186–3192 (2022).Chen, Y., Jena, K. C., Lütgebaucks, C., Okur, H. I., Roke, S. Three dimensional nano “Langmuir Trough” for lipid studies. Nano Lett. 15, 5558– (2015).Yang, S. et al. Stabilization of hydroxide ions at the interface of a hydrophobic monolayer on water via reduced proton transfer. Phys. Rev. Lett. 125, 156803 (2020).Article
ADS
CAS
PubMed
Google Scholar
Bredt, A. J., Kim, Y., Mendes de Oliveira, D., Urbina, A. S., Slipchenko, L. V. & Ben-Amotz, D. Expulsion of hydroxide Ions from methyl hydration shells. J. Phys. Chem. B. 126, 869–877 (2022).Hait, D. & Head-Gordon, M. Delocalization errors in density functional theory are essentially quadratic in fractional occupation number. J. Phys. Chem. Lett. 9, 6280–6288 (2018).Article
CAS
PubMed
Google Scholar
Perdew, J. P., Parr, R. G., Levy, M. & Balduz, J. L. Density-functional theory for fractional particle number: derivative discontinuities of the energy. Phys. Rev. Lett. 49, 1691–1694 (1982).Article
ADS
CAS
Google Scholar
Zhang, Y. & Yang, W. A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons. J. Chem. Phys. 109, 2604–2608 (1998).Article
ADS
CAS
Google Scholar
Horn, P. R., Mao, Y. & Head-Gordon, M. Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals. Phys. Chem. Chem. Phys. 18, 23067–23079 (2016).Article
CAS
PubMed
Google Scholar
Horn, P. R., Mao, Y. & Head-Gordon, M. Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies. J. Chem. Phys. 144, 114107 (2016).Article
ADS
PubMed
Google Scholar
Khaliullin, R. Z., Cobar, E. A., Lochan, R. C., Bell, A. T. & Head-Gordon, M. Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. J. Phys. Chem. A 111, 8753–8765 (2007).Article
CAS
PubMed
Google Scholar
Horn, P. R. & Head-Gordon, M. Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions. J. Chem. Phys. 143, 114111 (2015).Article
ADS
PubMed
Google Scholar
Mardirossian, N. & Head-Gordon, M. Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-V. J. Chem. Phys. 142, 074111 (2015).Article
ADS
PubMed
Google Scholar
Mardirossian, N. & Head-Gordon, M. ωB97M-V: a combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. J. Chem. Phys. 144, 214110 (2016).Article
ADS
PubMed
Google Scholar
Dunning, T. H. Jr Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90, 1007–1023 (1989).Article
ADS
CAS
Google Scholar
Jackson, J. D. Classical Electrodynamics. Third edition. (Wiley, 1999).Crespo, Y. & Hassanali, A. Unveiling the Janus-like properties of OH. J. Phys. Chem. Lett. 6, 272–278 (2015).Article
CAS
PubMed
Google Scholar
Haynes, W. M. (Ed.). CRC Handbook of Chemistry and Physics.95th edition. (CRC Press, 2014)Sarno, B., Heineck, D., Heller, M. J. & Ibsen, S. D. Dielectrophoresis: developments and applications from 2010 to 2020. Electrophoresis 42, 539–564 (2021).Article
CAS
PubMed
Google Scholar
Huang, L., Zhao, P., Liang, F. & Wang, W. Methods Cell Biol. (eds Fletcher D. A., Doh J., Piel M.) (Academic Press, 2018).Bigelow, W. C., Pickett, D. L. & Zisman, W. A. Oleophobic monolayers: I. Films adsorbed from solution in non-polar liquids. J. Colloid Sci. 1, 513–538 (1946).Article
CAS
Google Scholar
Ohshima, H. A simple expression for henry’s function for the retardation effect in electrophoresis of spherical colloidal particles. J. Colloid Interface Sci. 168, 269–271 (1994).Article
ADS
CAS
Google Scholar
Chen, Y. et al. Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water. Sci Adv 2, e1501891.Kulik, S., Pullanchery, S. & Roke, S. Vibrational sum frequency scattering in absorptive media: a theoretical case study of nano-objects in water. J. Phys. Chem. C 124, 23078–23085 (2020).Article
CAS
Google Scholar
Kühne, T. D. et al. CP2K: an electronic structure and molecular dynamics software package – quickstep: efficient and accurate electronic structure calculations. J. Chem. Phys. 152, 194103 (2020).Article
ADS
PubMed
Google Scholar
Berry, M. V. Quantal phase factors accompanying adiabatic changes. Proc. R. Soc. Lond. A 392, 45–57 (1984).Article
ADS
MathSciNet
Google Scholar
King-Smith, R. D. & Vanderbilt, D. Theory of polarization of crystalline solids. Phys. Rev. B 47, 1651–1654 (1993).Article
ADS
CAS
Google Scholar
Resta, R. Macroscopic polarization in crystalline dielectrics: the geometric phase approach. Rev. Mod. Phys. 66, 899–915 (1994).Article
ADS
CAS
Google Scholar
Umari, P. & Pasquarello, A. Ab initio molecular dynamics in a finite homogeneous electric field. Phys. Rev. Lett. 89, 157602 (2002).Article
ADS
CAS
PubMed
Google Scholar
Cassone, G. Nuclear quantum effects largely influence molecular dissociation and proton transfer in liquid water under an electric field. J. Phys. Chem. Lett. 11, 8983–8988 (2020).Article
CAS
PubMed
Google Scholar
Cassone, G., Sponer, J., Trusso, S. & Saija, F. Ab initio spectroscopy of water under electric fields. Phys. Chem. Chem. Phys. 21, 21205–21212 (2019).Article
CAS
PubMed
Google Scholar
Chattopadhyay, A. & Boxer, S. G. Vibrational Stark effect spectroscopy. J. Am. Chem. Soc. 117, 1449–1450 (1995).Article
CAS
Google Scholar
Krack, M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. Theor. Chem. Acc. 114, 145–152 (2005).Article
CAS
Google Scholar
Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38, 3098–3100 (1988).Article
ADS
CAS
Google Scholar
Lee, C., Yang, W. & Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785–789 (1988).Article
ADS
CAS
Google Scholar
Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 132, 154104 (2010).Article
ADS
PubMed
Google Scholar
Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32, 1456–1465 (2011).Article
CAS
PubMed
Google Scholar
Bussi, G., Donadio, D. & Parrinello, M. Canonical sampling through velocity rescaling. J. Chem. Phys. 126, 014101 (2007).Article
ADS
PubMed
Google Scholar
Heindel, J. P. & Xantheas, S. S. The many-body expansion for aqueous systems revisited: I. water–water interactions. J. Chem. Theory Comput. 16, 6843–6855 (2020).Article
CAS
PubMed
Google Scholar
Epifanovsky, E. et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. J. Chem. Phys. 155, 84801 (2021).