scholarly journals Erratum: “Comparison of planar shear flow and planar elongational flow for systems of small molecules” [J. Chem. Phys. 113, 9122 (2000)]

2001 ◽  
Vol 115 (11) ◽  
pp. 5338-5338 ◽  
Author(s):  
M. L. Matin ◽  
P. J. Daivis ◽  
B. D. Todd
Keyword(s):  
Shear Flow ◽  
Small Molecules ◽  
Elongational Flow ◽  
Chem Phys ◽  
Planar Shear ◽  
Planar Elongational Flow

Computational study of polarizability anisotropies

2018 ◽  
Vol 96 (10) ◽  
pp. 934-938
Author(s):  
Delano P. Chong
Keyword(s):  
Small Molecules ◽  
Density Functional ◽  
Computational Study ◽  
Chem Phys ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Exchange Correlation Potential ◽  
Correlation Potential ◽  
Definition Of

The dipole polarizabilities (α) and polarizability anisotropies (Δα) of over 20 molecules are calculated to search for negative Δα. The geometry of each molecule is first optimized at the level of CCSD(T)/cc-pVQZ. Then, the α tensors are computed both with CCSD(T)/daug-cc-pVTZ in Gaussian 09 and with the exchange-correlation potential Vxc known as SAOP in the Amsterdam density functional theory program called ADF and a large basis set called QZ3P-3DIFFUSE. In addition to the popular formula of the ΔαRaman connected with Raman spectroscopy, we also present values of an alternative definition of the polarizability anisotropy ΔαKerr connected with Kerr spectroscopy, recently proposed by Kampfrath and colleagues (2018. Chem. Phys. Lett. 692: 319). On one hand, the signs of many ΔαRaman are undetermined; on the other hand, we obtain negative ΔαKerr for more than one-half of the small molecules studied. Of the 24 molecules studied, 18 have negative ΔαKerr.

An Energy-Based Similarity Subgrid-Scale Model in Two-Dimensional Planar Shear Flow

2013 ◽  
Vol 694-697 ◽  
pp. 594-600
Author(s):  
Yu Xuan Zhang ◽  
Song Ping Wu
Keyword(s):  
Shear Flow ◽  
Scale Model ◽  
Two Dimensional ◽  
Subgrid Scale ◽  
Planar Shear ◽  
New Type ◽  
Subgrid Scale Model ◽  
Layer Flow ◽  
Refined Grid ◽  
Dissipative Scale

A new type of similarity subgrid-scale (SGS) model which based on energy and dissipative scale isotropy assumption is presented. This model combines the advantages of traditional Smagorinsky SGS model with similarity SGS model. And a two-dimensional shear layer flow is simulated using refined grid result as a standard and comparing witch LES method including multiple SGS models. The results indicate that the result of SIM model much approximates to refined grid result than other SGS models.

scholarly journals Communication: A coil-stretch transition in planar elongational flow of an entangled polymeric melt

2018 ◽  
Vol 148 (14) ◽  
pp. 141103 ◽  
Author(s):  
Mohammad H. Nafar Sefiddashti ◽  
Brian J. Edwards ◽  
Bamin Khomami
Keyword(s):  
Elongational Flow ◽  
Planar Elongational Flow
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