相关论文: Autoionization of water: does it really occur?
Ion specific outcomes at aqueous interfaces remain among the most enigmatic phenomena in interfacial chemistry. Here, charged fused silica/water interfaces have been probed by homodyne- and heterodyne-detected (HD) second harmonic…
We consider general theoretical models of water and in particular the nature of the motions of the hydrogen nuclei. If the motion of hydrogen nuclei is classical, then the thermodynamic pressure equation of state for heavy water wherein the…
While the water molecule is simple, its condensed phase liquid behavior is so complex that no consensus description has emerged despite three centuries of effort. Here we identify features of its behavior that are the most peculiar, hence…
OH radicals play a key role as an intermediate in the water formation chemistry of the interstellar medium. For example the reaction of OH radicals with H$_2$ molecules is among the final steps in the astrochemical reaction network starting…
Traditionally, it has been assumed that the stopping of a swift ion travelling through matter can be understood in terms of two essentially independent components, i.e. electronic vs. nuclear. Performing extensive Ehrenfest MD simulations…
Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined with ab initio pathintegral molecular dynamics (PIMD). Barrierless proton transfer is observed in each case when quantum nuclear…
Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced…
We study a partially ionized hydrogen plasma by means of quantum molecular dynamics, which is based on wave packets. We introduce a new model which distinguishes between free and bound electrons. The free electrons are modelled as Gaussian…
The fact that electrical current is carried by individual charges has been known for over 100 years, yet this discreteness has not been directly observed so far. Almost all current measurements involve measuring the voltage drop across a…
We study multiple ionization in proton collisions with water, methane, and ammonia molecules using an independent-atom model. Previous work on total (net) capture and ionization cross sections is extended to treat the multiple ionization…
The differential probability of the process of Compton ionization of a hydrogen atom by a cylindrical electromagnetic wave is calculated taking into account the finite size of the target, which resulted in the appearance of a dependence of…
In this paper we study the ionization rate and the Stark shift of a one-dimensional model of the H$_{2}^{+}$ ion. The finding of these two quantities is reduced to the solutions of a complex eigenvalue problem. We solve this problem both…
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique,…
The electrical resistivity of liquid hydrogen has been measured at the high dynamic pressures, densities and temperatures that can be achieved with a reverberating shock wave. The resulting data are most naturally interpreted in terms of a…
Zare and co-workers have recently claimed that hydrogen peroxide is spontaneously generated on the air-water interface of sprayed microdroplets, i.e., that H2O2 forms without an external energy source or co-reactant or catalyst.…
In electrochemical systems, an understanding of the underlying transport processes is required to aid in their better design. This includes knowledge of possible near-electrode convective mixing that can enhance measured currents. Here, for…
In this work, we propose a strategy to sense quantitatively and specifically cations, out of a single organic electrochemical transistor (OECT) device exposed to an electrolyte. From the systematic study of six different chloride salts over…
Water is routinely exposed to external electric fields (EFs). Whether, e.g., at physiological conditions, in contact with biological systems, or at the interface of polar surfaces in countless technological and industrial settings, water…
The dynamics of excess protons in the protic ionic liquid ethylammonium formate (EAF) have been investigated from femtosecond to microseconds using visible pump mid-infrared probe spectroscopy. The pH-jump following visible photoexcitation…
Ultraviolet irradiation of ice is of great interest for understanding the chemistry in both atmospheric and astrophysical environments. In interstellar space, photodissociation of H2O molecules can be a driving force behind the chemistry on…