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Full-Text Articles in Physical Sciences and Mathematics
Biodepuration Of Polynuclear Aromatic Hydrocarbons From A Bivalve Mollusk, Mercenaria Mercenaria L, John T. Tanacredi Ph.D., Raul R. Cardenas
Biodepuration Of Polynuclear Aromatic Hydrocarbons From A Bivalve Mollusk, Mercenaria Mercenaria L, John T. Tanacredi Ph.D., Raul R. Cardenas
Faculty Works: CERCOM
Mercenaria mercenaria, exposed in vitro for 48 h to nine parent polynuclear aromatic hydrocarbons (PAHs) found in waste crankcase oil (WCCO) and analysed by multiparametric analysis over a 45- day depuration period in an activated carbon filtration aquaria system, did not depurate PAHs, but rather maintained them at detectable levels. Uptake of PAHs was shown to be directly related to clam weight. A cluster analysis of empirical results reaffirmed a biostabilization in PAH groupings in clam tissue over a 45-day depuration period and exhibited no evidence of a decreasing trend in total PAHs when subjected to ANOVA. Due to the …
Ab Initio Study Of Intermolecular Potential Of H2o Trimer, G. Chalasinski, M. M. Szczesniak, P. Cieplak, Steve Scheiner
Ab Initio Study Of Intermolecular Potential Of H2o Trimer, G. Chalasinski, M. M. Szczesniak, P. Cieplak, Steve Scheiner
Steve Scheiner
Nonadditive contribution to the interaction energy in water trimer is analyzed in terms of Heitler–London exchange, SCF deformation, induction and dispersion nonadditivities. Nonadditivity originates mainly from the SCF deformation effect which is due to electric polarization. However, polarization does not serve as a universal mechanism for nonadditivity in water. In the double‐donor configuration, for example, the Heitler–London exchange contribution is the most important and polarization yields the wrong sign. Correlation effects do not contribute significantly to the nonadditivity. A detailed analysis of the pair potential is also provided. The present two‐body potential and its components are compared to the existing …
Theoretical Vibrational Study Of Fx...Nh3 (X=H, D, Li) Complexes, Y. Bouteiller, Z. Latajka, H. Ratajczak, Steve Scheiner
Theoretical Vibrational Study Of Fx...Nh3 (X=H, D, Li) Complexes, Y. Bouteiller, Z. Latajka, H. Ratajczak, Steve Scheiner
Steve Scheiner
This paper presents the first ab initio attempt to construct the stretching fundamentals νFX and νF...N (X=H, D, Li) in the FX...NH3 complexes taking into account the mechanical anharmonicity. A potential‐energy surface V(rFX,RF...N) grid was generated at the self‐consistent‐field and second‐order Møller–Plesset levels. The coefficients fitting the potential‐energy surface up to the fourth order have been used to compute the νFX and νF...N stretching modes. The vibrational problem is solved by means of a variational treatment which includes the effects of mechanical …
Theoretical Vibrational Study Of Fx...Nh3 (X=H, D, Li) Complexes, Y. Bouteiller, Z. Latajka, H. Ratajczak, Steve Scheiner
Theoretical Vibrational Study Of Fx...Nh3 (X=H, D, Li) Complexes, Y. Bouteiller, Z. Latajka, H. Ratajczak, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
This paper presents the first ab initio attempt to construct the stretching fundamentals νFX and νF...N (X=H, D, Li) in the FX...NH3 complexes taking into account the mechanical anharmonicity. A potential‐energy surface V(rFX,RF...N) grid was generated at the self‐consistent‐field and second‐order Møller–Plesset levels. The coefficients fitting the potential‐energy surface up to the fourth order have been used to compute the νFX and νF...N stretching modes. The vibrational problem is solved by means of a variational treatment which includes the effects of mechanical …
Ab Initio Study Of Intermolecular Potential Of H2o Trimer, G. Chalasinski, M. M. Szczesniak, P. Cieplak, Steve Scheiner
Ab Initio Study Of Intermolecular Potential Of H2o Trimer, G. Chalasinski, M. M. Szczesniak, P. Cieplak, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Nonadditive contribution to the interaction energy in water trimer is analyzed in terms of Heitler–London exchange, SCF deformation, induction and dispersion nonadditivities. Nonadditivity originates mainly from the SCF deformation effect which is due to electric polarization. However, polarization does not serve as a universal mechanism for nonadditivity in water. In the double‐donor configuration, for example, the Heitler–London exchange contribution is the most important and polarization yields the wrong sign. Correlation effects do not contribute significantly to the nonadditivity. A detailed analysis of the pair potential is also provided. The present two‐body potential and its components are compared to the existing …