Dipole moments of some styrene copolymers

1988 ◽  
Vol 21 (7) ◽  
pp. 2287-2291 ◽  
Author(s):  
Zuhal Kucukyavuz ◽  
Bahattin M. Baysal
Keyword(s):  
Dipole Moments ◽  
Styrene Copolymers

Postmortem and in situ TEM methods to study the mechanism of failure in controlled-morphology high-impact polystrene resin

1996 ◽  
Vol 54 ◽  
pp. 178-179
Author(s):  
R. C. Cieslinski ◽  
M. T. Dineen ◽  
J. L. Hahnfeld
Keyword(s):  
Poisson Ratio ◽  
Acrylonitrile Butadiene Styrene ◽  
High Impact ◽  
In Situ Tem ◽  
Styrene Copolymers ◽  
Controlled Morphology ◽  
Point Bend ◽  
Mechanism Of Failure ◽  
Impact Energies

Advanced Styrenic resins are being developed throughout the industry to bridge the properties gap between traditional HIPS (High Impact Polystyrene) and ABS (Acrylonitrile-Butadiene-Styrene copolymers) resins. These new resins have an unprecedented balance of high gloss and high impact energies. Dow Chemical's contribution to this area is based on a unique combination of rubber morphologies including labyrinth, onion skin, and core-shell rubber particles. This new resin, referred as a controlled morphology resin (CMR), was investigated to determine the toughening mechanism of this unique rubber morphology. This poster will summarize the initial studies of these resins using the double-notch four-point bend test of Su and Yee, tensile stage electron microscopy, and Poisson Ratio analysis of the fracture mechanism.

Dipole moments and tautomeric equilibria of some aroylacetanilides

1981 ◽  
Vol 78 ◽  
pp. 155-159 ◽  
Author(s):  
Magdi M. Naoum ◽  
Hakim G. Shinouda ◽  
Ahmed S. Shawali ◽  
Hanna A. Rizk
Keyword(s):  
Dipole Moments ◽  
Tautomeric Equilibria

A Transferable, Polarisable Force Field for Ionic Liquids

2019 ◽  
Author(s):  
Kateryna Goloviznina ◽  
José N. Canongia Lopes ◽  
Margarida Costa Gomes ◽  
Agilio Padua
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Force Fields ◽  
Dipole Moments ◽  
Van Der Waals Interactions ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Fixed Integer ◽  
Molecular Compounds ◽  
Induced Dipoles

A general, transferable polarisable force field for molecular simulation of ionic liquids and their mixtures with molecular compounds is developed. This polarisable model is derived from the widely used CL\&P fixed-charge force field that describes most families of ionic liquids, in a form compatible with OPLS-AA, one of the major force fields for organic compounds. Models for ionic liquids with fixed, integer ionic charges lead to pathologically slow dynamics, a problem that is corrected when polarisation effects are included explicitly. In the model proposed here, Drude induced dipoles are used with parameters determined from atomic polarisabilities. The CL\&P force field is modified upon inclusion of the Drude dipoles, to avoid double-counting of polarisation effects. This modification is based on first-principles calculations of the dispersion and induction contributions to the van der Waals interactions, using symmetry-adapted perturbation theory (SAPT) for a set of dimers composed of positive, negative and neutral fragments representative of a wide variety of ionic liquids. The fragment approach provides transferability, allowing the representation of a multitude of cation and anion families, including different functional groups, without need to re-parametrise. Because SAPT calculations are expensive an alternative predictive scheme was devised, requiring only molecular properties with a clear physical meaning, namely dipole moments and atomic polarisabilities. The new polarisable force field, CL\&Pol, describes a broad set set of ionic liquids and their mixtures with molecular compounds, and is validated by comparisons with experimental data on density, ion diffusion coefficients and viscosity. The approaches proposed here can also be applied to the conversion of other fixed-charged force fields into polarisable versions.<br>

DFT based computational methodology of IC50 prediction

2020 ◽  
Vol 16 ◽  
Author(s):  
Arijit Bag
Keyword(s):  
Present Method ◽  
Dipole Moments ◽  
Research Work ◽  
Organometallic Compounds ◽  
Computational Method ◽  
Unknown Compound ◽  
Drug Designing ◽  
Further Development ◽  
Similar Kind ◽  
Hiv 1

Background: IC50 is one of the most important parameters of a drug. But, it is very difficult to predict this value of a new compound without experiment. There are only a few QSAR based methods available for IC50 prediction which is also highly dependable on huge number of known data. Thus, there is an immense demand for a sophisticated computational method of IC50 prediction, in the field of in-silico drug designing. Objective: Recently developed quantum computation based method of IC50 prediction by Bag and Ghorai requires an affordable known data. In present research work further development of this method is carried out such that the requisite number of known data being minimal. Methods: To retrench the cardinal data span and shrink the effects of variant biological parameters on the computed value of IC50, a relative approach of IC50 computation is pursued in the present method. To predict an approximate value of IC50 of a small molecule, only the IC50 of a similar kind of molecule is required for this method. Results: The present method of IC50 computation is tested for both organic and organometallic compounds as HIV-1 capsid A inhibitor and cancer drugs. Computed results match very well with the experiment. Conclusion: This method is easily applicable to both organic and organometallic com- pounds with acceptable accuracy. Since this method requires only the dipole moments of an unknown compound and the reference compound, IC50 based drug search is possible with this method. An algorithm is proposed here for IC50 based drug search.

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