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41.
Rasmus LundsgaardGeorgios M. Kontogeorgis Ioannis G. Economou 《Fluid Phase Equilibria》2011,306(2):162-170
Accurate partition coefficient data of migrants between a polymer and a solvent are of paramount importance for estimating the migration of the migrant over time, including the concentration of the migrant at infinite time in the two solvents. In this article it is shown how this partition coefficient can be estimated for both a small hydrophilic and a hydrophobic organic molecules between squalane (used here to mimic low density poly ethylene) and water/ethanol solutes using thermodynamic integration to calculate the free energy of solvation. Molecular dynamics simulations are performed, using the GROMACS software, by slowly decoupling of firstly the electrostatic and then the Lennard-Jones interactions between molecules in the simulation box. These calculations depend very much on the choice of force field. Two force fields have been tested in this work, the TraPPE-UA (united-atom) and the OPLS-AA (all-atom). The computational cheaper TraPPE-UA force field showed to be more accurate over the whole range of systems compared to the OPLS-AA force field. Moreover, some of the calculations were done with five different water models to investigate the influence of the specific water model on the calculations. It was found that the combination of the TraPPE-UA force field and the TIP4p water model gave the best results. Based on the methodology proposed in this article, it is possible to obtain good partition coefficients only knowing the chemical structure of the molecules in the system. 相似文献
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43.
Zoltán M. Balogh Katrin Fässler Ioannis D. Platis 《Journal d'Analyse Mathématique》2011,113(1):265-291
We develop a method using the modulus of curve families to study minimisation problems for the mean distortion functional
in the class of finite distortion homeomorphisms. We apply our method to prove extremality of the spiral-stretch mappings
defined on annuli in the complex plane. This generalises results of Gutlyanskiĭ and Martio [12] and Strebel [23]. 相似文献
44.
Nikolakopoulos Athanassios Ganas Ioannis 《Central European Journal of Operations Research》2017,25(3):587-609
Central European Journal of Operations Research - The paper proposes an economic model predictive control (EMPC) strategy for the inventory routing problem under demand uncertainty. The strategy is... 相似文献
45.
46.
Ioannis Papadoperakis 《Geometriae Dedicata》1999,75(3):275-285
Let A be a convex body in Euclidean space E3. We denote by H(A) the smallest number of homothetic 'reduced copies of A by which it is possible to cover the whole of A. The conjecture of Hadwiger is H(A) 8. We prove that H(A) 16. 相似文献
47.
48.
Using a coarse-grained molecular dynamics (CMD) approach we study the apparent nonlinear dynamics of water molecules filling or emptying carbon nanotubes as a function of system parameters. Different levels of the pore hydrophobicity give rise to tubes that are empty, water-filled, or fluctuate between these two long-lived metastable states. The corresponding coarse-grained free-energy surfaces and their hysteretic parameter dependence are explored by linking MD to continuum fixed point and bifurcation algorithms. The results are validated through equilibrium MD simulations. 相似文献
49.
Trans-hydrogen-bond deuterium isotope effects of Watson-Crick A:U and A:T base pairs of 10 homologous RNA and DNA duplexes are compared. The isotope effect at 13C2 of adenosine residues due to deuterium/protium substitution at the imino H3 site, 2hDelta13C2, is larger in RNA than in DNA. The virtually consistent larger isotope effects in RNA suggest that the N1...N3 hydrogen bonds of A:U base pairs of RNA are stronger than those of the A:T base pairs of DNA. 相似文献
50.
Sorptivity data are reported for the capillary absorption of water, ethanol, propan-2-ol, and n-heptane by the calcitic limestone Lépine (Lavoux à grain). The data confirm that the water sorptivity is anomalously low, an indication of partial wetting by water. Results are expressed in terms of a wetting index. The water sorptivity increases after heat treatment and chemical oxidation by hydrogen peroxide bleaching, while the sorptivity with organic liquids is unchanged. These treatments, therefore, increase the water wetting index. The results provide strong evidence that the presence of a natural organic adlayer is responsible for the anomalously low water sorptivity of this particular limestone. This natural water repellency effect may be exploited in developing chemical treatments to modify the water transport properties of stone. 相似文献