FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2593753628> ?p ?o ?g. }

• W2593753628 endingPage "261" @default.
• W2593753628 startingPage "251" @default.
• W2593753628 abstract "Abstract Thorough understanding of the microscopic organization and dynamics of individual constituents is a crucial step in the description and the prediction the properties of electrolyte solutions based on dipolar aprotic solvents such as acetonitrile. For this aim, a new potential (force field) model for acetonitrile was developed on the basis of comprehensive approach comprising quantum chemical calculations, ab initio molecular dynamics simulations and empirical parameterization. The developed potential model is able to reproduce the experimental thermodynamic and dynamic properties of neat acetonitrile in the range of temperatures between 228.15 and 348.15 K. The local structure of neat liquid acetonitrile then was analyzed in a framework of the nearest neighbor approach. It was shown that the distance standard deviations relative to the average distance between the nearest neighbors have a non-linear behavior that was traced back to the changes in the mutual orientation between acetonitrile molecules. The closest neighbors have a dominant antiparallel dipoles orientation with respect to a reference acetonitrile molecule, while for the further nearest neighbors perpendicular and parallel mutual orientation is observed. The nearest neighbors approach in combination with angular distribution functions was used for the estimation of the Kirkwood factor. Our results show that in order to reproduce the corresponding experimental values derived in the framework of the Onsager-Kirkwood-Frohlich theory, it is necessary to take into account the mutual orientation of the 5–6 nearest neighbors. Although the atomic charges, on N and the methyl group hydrogen atoms, are negative, the values of the N ⋯ H distance and the N ⋯ H C (methyl group), are compatible with a weak hydrogen bond between the two atoms." @default.
• W2593753628 created "2017-03-16" @default.
• W2593753628 creator A5001383699 @default.
• W2593753628 creator A5011023537 @default.
• W2593753628 creator A5065691781 @default.
• W2593753628 creator A5076737313 @default.
• W2593753628 creator A5084395025 @default.
• W2593753628 date "2017-05-01" @default.
• W2593753628 modified "2023-10-15" @default.
• W2593753628 title "A new potential model for acetonitrile: Insight into the local structure organization" @default.
• W2593753628 cites W1966078827 @default.
• W2593753628 cites W1973657543 @default.
• W2593753628 cites W1974708767 @default.
• W2593753628 cites W1976485370 @default.
• W2593753628 cites W1979353475 @default.
• W2593753628 cites W1979930851 @default.
• W2593753628 cites W1980161278 @default.
• W2593753628 cites W1983814181 @default.
• W2593753628 cites W1985828247 @default.
• W2593753628 cites W1986358043 @default.
• W2593753628 cites W1989021710 @default.
• W2593753628 cites W1991794210 @default.
• W2593753628 cites W1993077801 @default.
• W2593753628 cites W1995499379 @default.
• W2593753628 cites W1997654021 @default.
• W2593753628 cites W1997822954 @default.
• W2593753628 cites W2000576273 @default.
• W2593753628 cites W2001967145 @default.
• W2593753628 cites W2002003458 @default.
• W2593753628 cites W2003023353 @default.
• W2593753628 cites W2003949305 @default.
• W2593753628 cites W2005772711 @default.
• W2593753628 cites W2007363720 @default.
• W2593753628 cites W2007479520 @default.
• W2593753628 cites W2007750525 @default.
• W2593753628 cites W2011111952 @default.
• W2593753628 cites W2016522908 @default.
• W2593753628 cites W2017019577 @default.
• W2593753628 cites W2018700811 @default.
• W2593753628 cites W2023271753 @default.
• W2593753628 cites W2025010304 @default.
• W2593753628 cites W2026076675 @default.
• W2593753628 cites W2027359281 @default.
• W2593753628 cites W2034346128 @default.
• W2593753628 cites W2035629108 @default.
• W2593753628 cites W2039224229 @default.
• W2593753628 cites W2040519787 @default.
• W2593753628 cites W2041638382 @default.
• W2593753628 cites W2042090050 @default.
• W2593753628 cites W2044591029 @default.
• W2593753628 cites W2044940178 @default.
• W2593753628 cites W2045080416 @default.
• W2593753628 cites W2045596260 @default.
• W2593753628 cites W2046093600 @default.
• W2593753628 cites W2047561574 @default.
• W2593753628 cites W2049928086 @default.
• W2593753628 cites W2051768587 @default.
• W2593753628 cites W2057533646 @default.
• W2593753628 cites W2058260338 @default.
• W2593753628 cites W2058938611 @default.
• W2593753628 cites W2061713561 @default.
• W2593753628 cites W2062155659 @default.
• W2593753628 cites W2062873340 @default.
• W2593753628 cites W2063379700 @default.
• W2593753628 cites W2065462378 @default.
• W2593753628 cites W2065738458 @default.
• W2593753628 cites W2067724070 @default.
• W2593753628 cites W2069006374 @default.
• W2593753628 cites W2069114891 @default.
• W2593753628 cites W2070827317 @default.
• W2593753628 cites W2076918690 @default.
• W2593753628 cites W2077815707 @default.
• W2593753628 cites W2079856087 @default.
• W2593753628 cites W2080116234 @default.
• W2593753628 cites W2083377929 @default.
• W2593753628 cites W2085336624 @default.
• W2593753628 cites W2085822586 @default.
• W2593753628 cites W2086490574 @default.
• W2593753628 cites W2086957099 @default.
• W2593753628 cites W2088598225 @default.
• W2593753628 cites W2088721410 @default.
• W2593753628 cites W2091309893 @default.
• W2593753628 cites W2092276000 @default.
• W2593753628 cites W2095020637 @default.
• W2593753628 cites W2098415498 @default.
• W2593753628 cites W2098851947 @default.
• W2593753628 cites W2107029002 @default.
• W2593753628 cites W2108047789 @default.
• W2593753628 cites W2112913195 @default.
• W2593753628 cites W2121836214 @default.
• W2593753628 cites W2143456024 @default.
• W2593753628 cites W2143971243 @default.
• W2593753628 cites W2148726803 @default.
• W2593753628 cites W2148936717 @default.
• W2593753628 cites W2149397893 @default.
• W2593753628 cites W2156812972 @default.
• W2593753628 cites W2170821351 @default.
• W2593753628 cites W2199911534 @default.

• next