Molecular Models for Cyclic Alkanes and Ethyl Acetate As Well As Surface Tension Data from Molecular Simulation

Author(s):  
Stefan Eckelsbach ◽  
Tatjana Janzen ◽  
Andreas Köster ◽  
Svetlana Miroshnichenko ◽  
Yonny Mauricio Muñoz-Muñoz ◽  
...  
2019 ◽  
Vol 233 (8) ◽  
pp. 1109-1127
Author(s):  
Biraj Kumar Barman ◽  
Kanak Roy ◽  
Mahendra Nath Roy

Abstract Structurally different Molecules namely Pentoxifylline and Pralidoxim were chosen along with α-cyclodextrin and β-cyclodextrin to study host-guest inclusion phenomena. The formations of host guest inclusion complexes were confirmed by studying 1H-NMR spectra, FT-IR spectra, apparent molar volume and viscosity co-efficient. The stabilities of inclusion complexes were compared calculating the binding constant from UV-VIS spectroscopic study. The 1:1 stoichiometry of the inclusion complexes were also determined by analysing the Jobs plot and surface tension data. The values for Gibbs’ free energy were found negative for both the processes. Based on all the above experiments the inclusion processes were found feasible for both the compounds. These types of inclusion complexes are of high interest in the field of research and industry as these are used as drug delivery systems.


2018 ◽  
Vol 2 (4) ◽  
pp. 68 ◽  
Author(s):  
Emil Chibowski ◽  
Aleksandra Szcześ ◽  
Lucyna Hołysz

Using neodymium ring magnets (0.5–0.65 T), the experiments on the magnetic field (MF) effects on water evaporation rate and surface tension were performed at room temperature (22–24 °C). In accordance with the literature data, the enhanced evaporation rates were observed in the experiments conducted in a period of several days or weeks. However, the evaporated amounts of water (up to 440 mg over 150 min) in particular experiments differed. The evaporated amounts depended partially on which pole of the ring magnet was directed up. The relatively strong MF (0.65 T) caused a slight decrease in surface tension (−2.11 mN/m) which lasted longer than 60 min and the memory effect vanished slowly. The surface tension data reduced by the MF action are reported in the literature, although contrary results can be also found. The observed effects can be explained based on literature data of molecular simulations and the suggestion that MF affects the hydrogen bonds of intra- and inter-clusters of water molecules, possibly even causing breakage some of them. The Lorentz force influence is also considered. These mechanisms are discussed in the paper.


2013 ◽  
Vol 13 (21) ◽  
pp. 10721-10732 ◽  
Author(s):  
A. N. Schwier ◽  
G. A. Viglione ◽  
Z. Li ◽  
V. Faye McNeill

Abstract. Atmospheric aerosols can contain thousands of organic compounds which impact aerosol surface tension, affecting aerosol properties such as heterogeneous reactivity, ice nucleation, and cloud droplet formation. We present new experimental data for the surface tension of complex, reactive organic–inorganic aqueous mixtures mimicking tropospheric aerosols. Each solution contained 2–6 organic compounds, including methylglyoxal, glyoxal, formaldehyde, acetaldehyde, oxalic acid, succinic acid, leucine, alanine, glycine, and serine, with and without ammonium sulfate. We test two semi-empirical surface tension models and find that most reactive, complex, aqueous organic mixtures which do not contain salt are well described by a weighted Szyszkowski–Langmuir (S-L) model which was first presented by Henning et al. (2005). Two approaches for modeling the effects of salt were tested: (1) the Tuckermann approach (an extension of the Henning model with an additional explicit salt term), and (2) a new implicit method proposed here which employs experimental surface tension data obtained for each organic species in the presence of salt used with the Henning model. We recommend the use of method (2) for surface tension modeling of aerosol systems because the Henning model (using data obtained from organic–inorganic systems) and Tuckermann approach provide similar modeling results and goodness-of-fit (χ2) values, yet the Henning model is a simpler and more physical approach to modeling the effects of salt, requiring less empirically determined parameters.


Langmuir ◽  
1999 ◽  
Vol 15 (2) ◽  
pp. 594-599 ◽  
Author(s):  
Noriaki Funasaki ◽  
Mariko Ohigashi ◽  
Sakae Hada ◽  
Saburo Neya

2011 ◽  
Vol 2011 ◽  
pp. 1-5 ◽  
Author(s):  
Fathi Aqra ◽  
Ahmed Ayyad

This paper deals with theoretical approach to surface tension of molten silicon and germanium, and contributes to this field, which is very important. A theoretical calculation for determining the surface tension of high-temperature semiconductor melts, such as molten silicon and germanium, in the temperature range 1687–1825 K and 1211–1400 K, respectively, is described. The calculated temperature-dependence surface tension data for both Si and Ge are expressed as and (mJ m−2), respectively. These values are in consistence with the reported experimental data (720–875 for Si and 560–632 mJ m−2 for Ge). The calculated surface tension for both elements decreases linearly with temperature.


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