相关论文: Tautomeric equilibrium in condensed phases
Proton-coupled electron transfer (PCET) is the underlying mechanism governing important reactions ranging from water splitting in photosynthesis to oxygen reduction in hydrogen fuel cells. The interplay of proton and electronic charge…
Stochastic systems often exhibit multiple viable metastable states that are long-lived. Over very long timescales, fluctuations may push the system to transition between them, drastically changing its macroscopic configuration. In realistic…
We present a review of the current experimental and theoretical understanding of electron transport in noble liquids. Special attention is given to recent measurements that coincide with the development of time projection chambers (TPCs)…
We develop a purely hydrodynamic formalism to describe collisional, anisotropic instabilities in a relativistic plasma, that are usually described with kinetic theory tools. Our main motivation is the fact that coarse-grained models of high…
All-atom molecular dynamics has been recently proven a useful tool for the study of supramolecular polymers. While the high resolution offered by the atomistic models may allow for deep comprehension of the assembled structure, obtaining a…
We analyze the proton-lead collisions at the LHC energy of 5.02TeV in the three-stage approach, previously used to successfully describe the relativistic A-A collisions. The approach consists of the early phase, modeled with the Glauber…
The transverse momentum anisotropy of the particles produced in heavy ion collisions is one of the most important experimental observable to investigate the collective behavior of the systems created in such collisions. Recent studies show…
We present here a brief overview of our work in developing a convolutionless quantum master equation approach suitable for mesoscopic sized systems. Our final equation can be used in the regimes where the golden rule approach is not…
We introduce a simple method for characterizing reactive pathways in quantum systems. Flux auto- correlation and cross-correlation functions are employed to develop a quantitative measure of dynamical coupling in quantum transition events,…
The solvation structure of protons in aqueous media is highly relevant to electric properties and to proton transport in liquids and membranes. At ambient temperature, polar liquids display structural fluctuations on femto- to picosecond…
The behavior of fluids in the vicinity of the liquid-gas critical point is studied within the cell fluid model framework. The analytic method for deriving the equation of state of a cell fluid model in the low-temperature region (T<Tc) is…
Aqueous solution of tetrabutylammonium bromide is studied by quasi-elastic neutron scattering, to give information on the dynamic modes involving the ions present. Using a careful combination of two techniques, time-of-flight (TOF) and…
Complete evolution of the strongly interacting matter formed in ultrarelativistic heavy-ion collisions is studied within a coupled Boltzmann and relativistic viscous hydrodynamics approach. For the initial nonequilibrium evolution phase, we…
We investigate the gluon distribution in a proton at very low $x$, both integrated and transverse momentum dependent, using the Laplace transform technique. By accounting for leading and main next-to-leading contributions, we derive compact…
The dynamical entropy of dense gluonic states in proton-proton collisions at high energies is studied by using phenomenological models for the unintegrated gluon distribution. The corresponding transverse momentum probability distributions…
Glycerol acts as a natural cryoprotectant by depressing the temperature of ice nucleation and slowing down the dynamics of water mixtures. In this work we characterize dynamics -- diffusion, viscosity, and hydrogen-bond dynamics -- as well…
Phase transitions are a fundamental concept in science describing diverse phenomena ranging from, e.g., the freezing of water to Bose-Einstein condensation. While the concept is well-established in equilibrium, similarly fundamental…
In this work, the memory equation approach is applied for theoretical study of dynamics of polar molecular liquids described by the interaction site model. The study includes the temperature-density(pressure) dependence of the translational…
Molecular dynamics (MD) simulations of ions (K$^+$, Na$^+$, Ca$^{2+}$ and Cl$^-$) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and…
Aqueous radiation chemistry emerges through ultrafast proton transfer and ion-radical formation with unexplored energy-redistribution dynamics steering the subsequent reactions. We performed time-resolved disruptive probing on pure water…