FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2049238851> ?p ?o ?g. }

• W2049238851 endingPage "238" @default.
• W2049238851 startingPage "159" @default.
• W2049238851 abstract "A theoretical survey of the adsorption of gas traces on liquid and solid water surfaces was carried out with an application to environmental physicochemistry. The state of the art regarding potential models used in the literature to describe water–water and pollutant–water interactions is presented in this paper. The structural and dynamical properties of the ice surface vs. temperature within the range 190–300 K are analyzed on the basis of potential calculations and available experimental data. Characteristic times of water motions at the ice interface are also discussed and compared with the experimental values. The adsorption of pollutant molecules N2, CO, CO2, HF, HCl, HOCl, NH3, CH2O, (CH3)2CO, CH3OH, HCOOH and CH3COOH, some of them having a dominant role in atmospheric processes (hydracids, organic acids, etc.) is first considered using semi-empirical potentials within the scheme of rigid ice surfaces. In this scheme, snapshots of thermally equilibrated ice samples issued from molecular dynamics simulations were used as ice substrates frozen at a chosen temperature. This provides basic information on the equilibrium sites, adsorption energies and H-bond formations of this set of pollutants on frozen ice surfaces, which are very different from the perfect ice geometry. Such information compares to that obtained from ab initio potentials and to the measurements of the adsorption energy. It also makes possible to discuss the relative adsorption, surface migration and desorption properties of pollutants within the available diffusion models. Then the adsorption/desorption/penetration mechanisms of some pollutant molecules on liquid water and dynamical ice are interpreted using results from classical molecular dynamics simulations in terms of free energy profile behavior vs. the pollutant–surface distance. Experimental and calculated uptake, mass accommodation and diffusion coefficients of pollutants are then compared. The analysis of the potential energy and entropy changes, which are responsible for the very different behavior of the free energy profiles depending on the pollutant and the temperature, is extensively discussed on the basis of theoretical approaches proposed in the literature and numerical data issued from the simulations. Residence times of the pollutants at the liquid and ice interfaces and transfer times from the interface to the bulk or to the gas phase are calculated and scenarios at the molecular scale regarding the behavior of the pollutant species with respect to the substrate interface are proposed. Molecular ionization and dissociation are only overviewed at the end of the paper for the specific case of HCl." @default.
• W2049238851 created "2016-06-24" @default.
• W2049238851 creator A5016242751 @default.
• W2049238851 creator A5069654029 @default.
• W2049238851 date "2001-12-01" @default.
• W2049238851 modified "2023-10-14" @default.
• W2049238851 title "Molecular atmospheric pollutant adsorption on ice: a theoretical survey" @default.
• W2049238851 cites W149790783 @default.
• W2049238851 cites W1565386654 @default.
• W2049238851 cites W157052504 @default.
• W2049238851 cites W163144768 @default.
• W2049238851 cites W1720713552 @default.
• W2049238851 cites W1963595272 @default.
• W2049238851 cites W1963787260 @default.
• W2049238851 cites W1963920531 @default.
• W2049238851 cites W1964498007 @default.
• W2049238851 cites W1965440706 @default.
• W2049238851 cites W1965559477 @default.
• W2049238851 cites W1965609466 @default.
• W2049238851 cites W1966538172 @default.
• W2049238851 cites W1966745391 @default.
• W2049238851 cites W1966799442 @default.
• W2049238851 cites W1967186647 @default.
• W2049238851 cites W1967622410 @default.
• W2049238851 cites W1967882952 @default.
• W2049238851 cites W1968077904 @default.
• W2049238851 cites W1968638792 @default.
• W2049238851 cites W1969350471 @default.
• W2049238851 cites W1969852214 @default.
• W2049238851 cites W1970201026 @default.
• W2049238851 cites W1971346858 @default.
• W2049238851 cites W1971536364 @default.
• W2049238851 cites W1971655330 @default.
• W2049238851 cites W1972359070 @default.
• W2049238851 cites W1974036074 @default.
• W2049238851 cites W1974257992 @default.
• W2049238851 cites W1974724221 @default.
• W2049238851 cites W1975460608 @default.
• W2049238851 cites W1976133446 @default.
• W2049238851 cites W1976499671 @default.
• W2049238851 cites W1977677529 @default.
• W2049238851 cites W1978697091 @default.
• W2049238851 cites W1978971070 @default.
• W2049238851 cites W1979847680 @default.
• W2049238851 cites W1980210873 @default.
• W2049238851 cites W1980214981 @default.
• W2049238851 cites W1980732448 @default.
• W2049238851 cites W1980958035 @default.
• W2049238851 cites W1981379867 @default.
• W2049238851 cites W1982080208 @default.
• W2049238851 cites W1982385940 @default.
• W2049238851 cites W1983474142 @default.
• W2049238851 cites W1986009474 @default.
• W2049238851 cites W1986462698 @default.
• W2049238851 cites W1986804302 @default.
• W2049238851 cites W1988093975 @default.
• W2049238851 cites W1988250199 @default.
• W2049238851 cites W1990090908 @default.
• W2049238851 cites W1990116564 @default.
• W2049238851 cites W1990406526 @default.
• W2049238851 cites W1990807946 @default.
• W2049238851 cites W1991588548 @default.
• W2049238851 cites W1993124139 @default.
• W2049238851 cites W1993299482 @default.
• W2049238851 cites W1993384442 @default.
• W2049238851 cites W1993405998 @default.
• W2049238851 cites W1993514782 @default.
• W2049238851 cites W1993629105 @default.
• W2049238851 cites W1993814329 @default.
• W2049238851 cites W1994030670 @default.
• W2049238851 cites W1994839412 @default.
• W2049238851 cites W1995993797 @default.
• W2049238851 cites W1996019449 @default.
• W2049238851 cites W1997830777 @default.
• W2049238851 cites W1997933464 @default.
• W2049238851 cites W1998297022 @default.
• W2049238851 cites W1998519755 @default.
• W2049238851 cites W1998582780 @default.
• W2049238851 cites W1999503484 @default.
• W2049238851 cites W2000060096 @default.
• W2049238851 cites W2001869006 @default.
• W2049238851 cites W2002261034 @default.
• W2049238851 cites W2003348801 @default.
• W2049238851 cites W2003608108 @default.
• W2049238851 cites W2003645452 @default.
• W2049238851 cites W2003828025 @default.
• W2049238851 cites W2005819427 @default.
• W2049238851 cites W2005942352 @default.
• W2049238851 cites W2006601669 @default.
• W2049238851 cites W2007842552 @default.
• W2049238851 cites W2009293880 @default.
• W2049238851 cites W2009617781 @default.
• W2049238851 cites W2009694803 @default.
• W2049238851 cites W2010763298 @default.
• W2049238851 cites W2011862776 @default.
• W2049238851 cites W2012290415 @default.
• W2049238851 cites W2012915189 @default.
• W2049238851 cites W2014477007 @default.

• next