At a surface coverage of 75%, some hexane molecules were trapped in the layer of oriented decanoic acid molecules. These results suggested that the interfacial affinity can be enhanced by controlling the surface modification so that the solvent can penetrate the layer of the modifier.A simple self-consistent prototype equation of state (EOS) based on the generalized van der Waals (vdW) partition function has been demonstrated to describe the phase transition of simple fluids in nanopores with uniform size. Different from those commonly presented in the literature, the new EOS does not need an auxiliary equation that is conventionally applied to provide the capillary pressure derived from surface tension. The encouraging performance of the EOS calls for further extension to applications with more complex fluids and porous media.Spatio-temporal oscillations can be induced under batch conditions with ubiquitous bimolecular reactions in the absence of any nonlinear chemical feedback, thanks to an active interplay between the chemical process and chemically driven hydrodynamic flows. When two reactants A and B, initially separated in space, react upon diffusive contact, they can power convective flows by inducing a localized variation of surface tension and density at the mixing interface. These flows feedback with the reaction-diffusion dynamics, bearing damped or sustained spatio-temporal oscillations of the concentrations and flow field. By means of numerical simulations, we detail the mechanism underlying these chemohydrodynamic oscillations and classify the main dynamical scenarios in the relevant space drawn by parameters ΔM and ΔR, which rule the surface tension- and buoyancy-driven contributions to convection, respectively. https://www.selleckchem.com/products/namodenoson-cf-102.html The reactor height is found to play a critical role in the control of the dynamics. The analysis reveals the intimate nature of these oscillatory phenomena and the hierarchy among the different phenomena at play oscillations are essentially hydrodynamic and the chemical process features the localized trigger for Marangoni flows unstable toward oscillatory instabilities. The characteristic size of Marangoni convective rolls mainly determines the critical conditions and properties of the oscillations, which can be further tuned or suppressed by the buoyancy competition. We finally discuss the possible experimental implementation of such a class of chemo-hydrodynamic oscillator and its implications in fundamental and applied terms.The Gibbs-Thomson (GT) equation describes the shift of the crystallization temperature for a confined fluid with respect to the bulk as a function of pore size. While this century old relation is successfully used to analyze experiments, its derivations found in the literature often rely on nucleation theory arguments (i.e., kinetics instead of thermodynamics) or fail to state their assumptions, therefore leading to similar but different expressions. Here, we revisit the derivation of the GT equation to clarify the system definition, corresponding thermodynamic ensemble, and assumptions made along the way. We also discuss the role of the thermodynamic conditions in the external reservoir on the final result. We then turn to numerical simulations of a model system to compute independently the various terms entering in the GT equation and compare the predictions of the latter with the melting temperatures determined under confinement by means of hyper-parallel tempering grand canonical Monte Carlo simulations. We highlight some difficulties related to the sampling of crystallization under confinement in simulations. Overall, despite its limitations, the GT equation may provide an interesting alternative route to predict the melting temperature in large pores using molecular simulations to evaluate the relevant quantities entering in this equation. This approach could, for example, be used to investigate the nanoscale capillary freezing of ionic liquids recently observed experimentally between the tip of an atomic force microscope and a substrate.In a two-state molecular system, transition paths comprise the portions of trajectories during which the system transits from one stable state to the other. Because of their low population, it is essentially impossible to obtain information on transition paths from experiments on a large sample of molecules. However, single-molecule experiments such as laser optical tweezers or Förster resonance energy transfer (FRET) spectroscopy have allowed transition-path durations to be estimated. Here, we use molecular simulations to test the methodology for obtaining information on transition paths in single-molecule FRET by generating photon trajectories from the distance trajectories obtained in the simulation. Encouragingly, we find that this maximum likelihood analysis yields transition-path times within a factor of 2-4 of the values estimated using a good coordinate for folding, but tends to systematically underestimate them. The underestimation can be attributed partly to the fact that the large changes in the end-end distance occur mostly early in a folding trajectory. However, even if the transfer efficiency is a good reaction coordinate for folding, the assumption that the transition-path shape is a step function still leads to an underestimation of the transition-path time as defined here. We find that allowing more flexibility in the form of the transition path model allows more accurate transition-path times to be extracted and points the way toward further improvements in methods for estimating transition-path time and transition-path shape.We prepare various amino-acid functionalized silica pores with diameters of ∼6 nm and study the temperature-dependent reorientation dynamics of water in these confinements. Specifically, we link basic Lys, neutral Ala, and acidic Glu to the inner surfaces and combine 2H nuclear magnetic resonance spin-lattice relaxation and line shape analyses to disentangle the rotational motions of the surfaces groups and the crystalline and liquid water fractions coexisting below partial freezing. Unlike the crystalline phase, the liquid phase shows reorientation dynamics, which strongly depends on the chemistry of the inner surfaces. The water reorientation is slowest for the Lys functionalization, followed by Ala and Glu and, finally, the native silica pores. In total, the rotational correlation times of water at the different surfaces vary by about two orders of magnitude, where this span is largely independent of the temperature in the range ∼200-250 K.