Related papers: Room-temperature decomposition of the ethaline dee…
An extensive series of neutron diffraction experiments and molecular dynamics simulations has shown that mixtures of methanol and water exhibit extended structures in solution despite the components being fully miscible in all proportions.…
In thermochemistry experiments, a large volume and relatively high concentration of chemicals are often used to get a significant temperature change using an analogue thermometer. A greener experimental protocol is developed as an…
Aims: The production of saturated organic molecules in hot cores and corinos is not well understood. The standard approach is to assume that, as temperatures heat up during star formation, methanol and other species evaporate from grain…
Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…
The recent discovery of methyl formate and dimethyl ether in the gas phase of cold cores with temperatures as cold as 10 K challenges our previous astrochemical models concerning the formation of complex organic molecules. The strong…
The solubility of a "heavy" alkane (solute) in a "light" alkane (solvent) is generally temperature dependent. Moreover, it is determined by the molar masses of the solute and solvent. In the current paper, published solubility data for…
We present an experimentally guided, multi-phase, multi-species polyelectrolyte gel model to make quantitative predictions on the electro-chemical properties of articular cartilage. The mixture theory consists of two different types of…
Preparing and detecting spatially extended quantum superpositions of a massive object comprises an important fundamental test of quantum theory. These quantum states are extremely fragile and tend to quickly decay into incoherent mixtures…
We sought to determine which are the main hydrogenation paths of acetaldehyde (CH3CHO). As a partially unsaturated molecule, CH3CHO can have links with more hydrogenated species, like ethanol (C2H5OH) or with more unsaturated ones, like…
This work reports thermodynamics and kinetics of unimolecular thermal decomposition of some ethoxyquinolines and ethoxyisoquinolines (1-ethoxyisoquinoline (1-EisoQ), 2- ethoxyquinoline (2-EQ), 3-ethoxyquinoline (3-EQ), 3-ethoxyisoquinoline…
We introduce a soliton model to describe conformational structure of poly(oxyethylene) in aqueous solution. The model is based on former investigations for twistons in polyethylene, and the soliton solution corresponds to stable excitation…
In this paper is calculated and analyzed the dielectric behavior of carbon dioxide - methanol mixture and evaluate how the correct reproduction of the electrical properties of this molecules influences in the mixture of these two…
A major goal of many spectroscopic techniques is to provide comprehensive information on the local chemical environment. Electron transfer mediated decay (ETMD) is a sensitive probe of the environment since it is actively involved in this…
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion. Through the use of relativistic molecular calculations and…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
Mixtures of sulfoxides with molecular solvents possess interesting physical-chemical properties and may have applications in chemical synthesis. Hereby we confirm and rationalize the previously reported excellent miscibility of diethyl…
Although aqueous electrolytes are among the most important solutions, the molecular simulation of their intertwined properties of chemical potentials, solubility and activity coefficients has remained a challenging problem, and has…
Electrochemical gating has been demonstrated as a powerful tool to tune the physical properties of two-dimensional (2D) materials, leading to lots of fascinating quantum phenomena. However, the reported liquid-nature electrolytes (e.g,…
The use of Oxygen in gas mixtures for drift chambers is highly discouraged because Oxygen, being strongly electronegative, is generally believed to lead, even in very small quantities, to extremely reduced drift electron survival…
The bipartite entanglement is comprehensively investigated in the mononuclear molecular complex (Et3NH)[Ni(hfac)2L]L, where HL denotes 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-3-oxide-1-oxyl and…