Search results for "Thermodynamics"
showing 10 items of 2774 documents
Explicit proton transfer in classical molecular dynamics simulations.
2014
We present Hydrogen Dynamics (HYDYN), a method that allows explicit proton transfer in classical force field molecular dynamics simulations at thermodynamic equilibrium. HYDYN reproduces the characteristic properties of the excess proton in water, from the special pair dance, to the continuous fluctuation between the limiting Eigen and Zundel complexes, and the water reorientation beyond the first solvation layer. Advantages of HYDYN with respect to existing methods are computational efficiency, microscopic reversibility, and easy parameterization for any force field peerReviewed
Exploring fast proton transfer events associated with lateral proton diffusion on the surface of membranes
2019
Proton diffusion (PD) across biological membranes is a fundamental process in many biological systems, and much experimental and theoretical effort has been employed for deciphering it. Here, we report on a spectroscopic probe, which can be tightly tethered to the membrane, for following fast (nanosecond) proton transfer events on the surface of membranes. Our probe is composed of a photoacid that serves as our light-induced proton source for the initiation of the PD process. We use our probe to follow PD, and its pH dependence, on the surface of lipid vesicles composed of a zwitterionic headgroup, a negative headgroup, a headgroup that is composed only from the negative phosphate group, or…
Definición y unidades de las constantes de equilibrio en los libros de texto de Química general preuniversitarios y universitarios
2021
En este trabajo, una vez definidas las constantes de equilibrio experimentales, Kp y Kc, así como la constante de equilibrio termodinámica, Kº, se analiza su incorrecto tratamiento por parte de libros de texto de química general. Se expone la forma en que libros de química general de universidad y de bachillerato manejan las unidades de las constantes de equilibrio. Muchos textos no expresan con unidades los valores de Kp y Kc calculados. Además, en la mayoría de los casos, Kº no se define, y como resultado existe una confusión muy extendida acerca de estos conceptos. Este problema terminológico ocasiona que en muchos libros se confunda Kp con Kº. Se propone que la definición correcta de la…
The crater lake of Ilamatepec (Santa Ana) volcano, El Salvador: insights into lake gas composition and implications for monitoring
2019
We here present the first chemical characterization of the volcanic gas plume issuing from the Santa Ana crater lake, a hyper-acidic crater lake (pH of − 0.2 to 2.5) in north-western El Salvador. Our results, obtained during regular surveys in 2017 and 2018 using a Multi-GAS instrument, demonstrate a hydrous gas composition (H2O/SO2 ratios from 32 to 205) and SO2 as the main sulfur species (H2S/SO2 = 0.03–0.1). We also find that gas composition evolved during our investigated period, with the CO2/SO2 ratio decreasing by one order of magnitude from March 2017 (37.2 ± 9.7) to November 2018 (< 3). This compositional evolution toward more magmatic (SO2-rich) compositions is interpreted in the c…
Understanding Structure and Stability of Monoclinic Zirconia Surfaces from First-Principles Calculations
2017
Under the water-rich pre-treatment and/or reaction conditions, structure and chemistry of the monoclinic zirconia surfaces are strongly influenced by oxygen vacancies and incorporated water. Here, we report a combined first-principles and atomistic thermodynamics study on the structure and stability of selected surfaces of the monoclinic zirconia. Our results indicate that among the studied surfaces, the most stable (111) surface is the least vulnerable towards oxygen vacancies in contrast to the less stable (011) and (101) surfaces, where formation of oxygen vacancies is energetically more favorable. Furthermore, we present a vigorous, systematic screening of water incorporation onto the s…
Modelling flow and heat transfer in spacer-filled membrane distillation channels using open source CFD code
2013
Abstract A good understanding of the details of hydrodynamic and heat transport conditions and their impact on temperature polarisation and pressure drops is essential for optimum design of membrane distillation (MD) modules. To this end, the present work reports on initial progress in the development of a tool for 3D simulation of spacer-filled MD channels based on the open source CFD code library OpenFOAM. The paper discusses a number of modelling and implementation aspects including model geometry and computational domain, choice of boundary conditions, and discretisation schemes. The results pertaining to the effect of three different spacer types on the fluid dynamics and heat transfer…
A Theoretical and Experimental Investigation of the Spectroscopic Properties of a DNA-Intercalator Salphen-Type ZnIIComplex
2014
The photophysical and DNA-binding properties of the cationic zinc(II) complex of 5-triethylammonium methyl salicylidene ortho-phenylenediiminato (ZnL 2 + ) were investi- gated by a combination of experimental and theoretical methods. DFT calculations were performed on both the ground and the first excited states of ZnL 2 + and on its possi- ble mono- and dioxidation products, both in vacuo and in selected solvents mimicked by the polarizable continuum model. Comparison of the calculated absorption and fluores- cence transitions with the corresponding experimental data led to the conclusion that visible light induces a two-elec- tron photooxidation process located on the phenylenediimi- nato…
Influence of the Resin Layer Thickness at the Interface of Hybrid Metal-composite Co-cured Joints
2011
As discussed in literature, the accurate analysis of the modern co-cured joints between composite materials or between a metal and a composite material (hybrid joints) is complicated by the influence of the interface resin layer on the interface singular stress field. In such joints, in fact, there is not a proper adhesive layer and the thickness of the resin layer, that plays the role of the adhesive, is not constant due to the presence of the reinforcing fibers in the composite adherent. For this reason several authors assume that a generic co-cured joint can not be studied as a simple bi-material joint, without considering the particular characteristics of the actual resin layer. This pr…
CO(2)-water supercritical mixtures: Test of a potential model against neutron diffraction data
2007
Abstract A neutron diffraction experiment on supercritical mixtures of water and CO 2 at two concentrations is presented. Data are analyzed within the EPSR framework and the water–water and water–CO 2 radial distribution functions are compared with those calculated by a Molecular Dynamics simulation performed by using the TIPS2 and EPM-M potential models for water and CO 2 respectively. It is found that the Molecular Dynamics simulation reproduces the overall shape of the site–site radial distribution functions, although missing a few subtle changes brought along when the CO 2 concentration is increased.
The Jäntti approach to adsorption with increasing gas pressure
2002
Jäntti introduced a method of calculating equilibrium adsorption from measurements where the pressure of the gas was varied in a stepwise manner. His aim was to shorten the time necessary for a given measurement. The method was applied to gas/solid systems in which simple adsorption processes occurred and where the number of adsorption sites was infinite. The present paper discusses the case where no adsorption is possible on an already occupied site (Langmuir isotherm) while the number of positions available for adsorption is considered limited. The advantages of using a gas pressure that increases linearly with time are evident for studies with this limitation. It is shown that such meas…