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Prediction the Normal Boiling Points of Primary, Secondary and Tertiary Liquid Amines from their Molecular Structure Descriptors

Saaidpour S., Bahmani A., Rostami A.

Computational Methods in Science and Technology

2015

Vol. 21, No. 4

201--210

In this article, at first, a quantitative structure–property relationship (QSPR) model for estimation of the normal boiling point of liquid amines is developed. QSPR study based multiple linear regression was applied to predict the boiling points of primary, secondary and tertiary amines. The geometry of all amines was optimized by the semi-empirical method AM1 and used to calculate different types of molecular descriptors. The molecular descriptors of structures were calculated using Molecular Modeling Pro plus software. Stepwise regression was used for selection of relevance descriptors. The linear models developed with Molegro Data Modeller (MDM) allow accurate estimate of the boiling points of amines using molar mass (MM), Hansen dispersion forces (DF), molar refractivity (MR) and hydrogen bonding (HB) (1◦ and 2◦ amines) descriptors. The information encoded in the descriptors allows an interpretation of the boiling point studied based on the intermolecular interactions. Multiple linear regression (MLR) was used to develop three linear models for 1◦ , 2◦ and 3◦ amines containing four and three variables with a high precision root mean squares error, 15.92 K, 9.89 K and 15.76 K and a good correlation with the squared correlation coefficient 0.96, 0.98 and 0.96, respectively. The predictive power and robustness of the QSPR models were characterized by the statistical validation and applicability domain (AD).

A proposal for 1×8 all-optical switch using multimode interference

Bahrami A., Rostami A.

Optica Applicata

2011

Vol. 41, nr 1

165--172

We propose an eight-channel all-optical switch using a multimode interference phenomenon. This structure is based on the cooperation of self imaging and self guiding in nonlinear multimode interference. The switching operation is done with changing the intensity of the input signal. To the best of our knowledge, this is for the first time that a 1×8 all-optical switch is presented based on a continuous multimode interference region. Simulation results show low crosstalk and high efficiency in the output profiles. The mean values of the crosstalk and the insertion losses in eight states of the switching operation are -33.8 dB and -0.16 dB, respectively. Full-vectorial beam propagation method is used for the simulation of the device.