相关论文: On the molecular mechanism of surface charge ampli…
We investigate ionization at a solid-water interface in applied electric field. We attach an electrode to a dielectric film bearing silanol or carboxyl groups with an areal density $\Gamma_0$, where the degree of dissociation $\alpha$ is…
Molecular-level insight into interfacial water at buried electrode interfaces is essential in elucidating many phenomena of electrochemistry, but spectroscopic probing of the buried interfaces remains challenging. Here, using…
Sum frequency generation vibrational spectra of the water molecules at the NaF and KF aqueous solution surfaces showed significantly different spectral features and different concentration dependence. This result is the first direct…
Surface sensitive synchrotron-X-ray scattering studies reveal the distributions of monovalent ions next to highly charged interfaces. A lipid phosphate (dihexadecyl hydrogen-phosphate) was spread as a monolayer at the air-water interface,…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of…
By means of the in situ electrokinetic assessment of aqueous particles in conjunction with the addition of anionic adsorbates, we develop and examine a new approach to the scalable characterization of the specific accessible surface area of…
We use molecular dynamics (MD) to study the kinetics of surface enrichment (SE) in a stable homogeneous mixture (AB), placed in contact with a surface which preferentially attracts A. The SE profiles show a characteristic double-exponential…
Electrostatic correlation effects in inhomogeneous symmetric electrolytes are investigated within a previously developed electrostatic self-consistent (SC) theory (R.R. Netz and H. Orland, Eur. Phys.J. E 11, 301 (2003)). To this aim, we…
Using the hypernetted-chain/mean spherical approximation (HNC/MSA) integral equations we study the electrical double layer inside and outside a model charged cylindrical vesicle (nanopore) immersed into a primitive model macroions solution,…
Two-dimensional materials represented by graphene and transition metal dichalcogenides undergo charge transfer (CT) processes and become hole-doped in strong mineral acids. Nonetheless, their mechanisms remain unclear or controversial. This…
Surface charge controls many static and dynamic properties of soft matter and micro/nanofluidic systems, but its unambiguous measurement forms a challenge. Standard characterization methods typically probe an effective surface charge, which…
In the context of glass fiber manufacturing the onset of lubrication by a C18 double-chained cationic surfactant has been investigated at high normal contact pressures. Comparison with adsorption kinetics demonstrates that lubrication is…
Surface specific vibrational spectroscopies revolutionized the study of charged interfaces, by sensitively probing water's response in the electric double layer (EDL) and correlating it with surface charge via models like Gouy Chapmann…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
We study a fluid-fluid phase transition of the explicit solvent model represented as a mixture of the restricted primitive model (RPM) of ionic fluid and neutral hard spherocylinders (HSC). To this end, we combine two theoretical…
Shear thickening of suspensions is studied by discrete-particle simulation, accounting for hydrodynamic, repulsive, and contact forces. The contact forces, including friction, are activated when the imposed shear stress $\sigma$ is able to…
Molecular dynamics simulations have been used to study a collective atomic transport phenomenon by repeated Ar$^+$ irradiations in the Ti/Pt interfacial system. The ion-induced injection of surface atoms to the bulk, the ejection of bulk…
Model macroion solutions next to a charged wall show interface \textit{true overcharging}, charge reversal and inversion, and layering. Macroion layering is present, even if the wall or the macroparticle are \textit{uncharged} or if the…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…