Dear Wasihun Dagnaw,

The following are among the parameters that theoretically calculated for polymers:

1-Calculation of Hildebrand solubility parameters of some polymers using QSPR methods based on LS-SVM technique and theoretical molecular descriptors.

An example for such calculation is the paper contained in the following link:

http://link.springer.com/article/10.1007/s10118-014-1423-z

Abstract

In this work, some chemometrics methods are applied for the modeling and prediction of the Hildebrand solubility parameter of some polymers. A genetic algorithm (GA) method is designed for the selection of variables to construct two models using the multiple linear regression (MLR) and least square-support vector machine (LS-SVM) methods in order to predict the Hildebrand solubility parameter. The MLR method is used to build a linear relationship between the molecular descriptors and the Hildebrand solubility parameter for these compounds. Then the LS-SVM method is utilized to construct the non-linear quantitative structure-activity relationship (QSAR) models. The results obtained using the LS-SVM method are then compared with those obtained for the MLR method; it was revealed that the LS-SVM model was much better than the MLR one. The root-mean-square errors of the training set and the test set for the LS-SVM model were 0.2912 and 0.2427, and the correlation coefficients were 0.9662 and 0.9518, respectively. This paper provides a new and effective method for predicting the Hildebrand solubility parameter for some polymers, and also reveals that the LS-SVM method can be used as a powerful chemometrics tool for the quantitative structure-property relationship (QSPR) studies.

http://doc.utwente.nl/70803/1/Koenhen75determination.pdf

JOURNAL OF APPLIED POLYMER SCIENCE VOL. 19, PP. 1163-1179 (1975)

The Determination of Solubility Parameters of

Solvents and Polymers by Means of Correlations

with Other Physical Quantities

D. M. KOENHEN and C. A. SMOLDERS, Twente University of Technology,

Enschede, The Netherlands

Synopsis

Correlations of solvent solubility parameters with molar attraction constants and with properties like surface tension, dipole moment, and index of refraction have been explored. From relations found to be valid for solvents, it is possible to calculate the solubility parameters for polymers. A relation between the dispersion contribution to the surface energy of polymers (a measurable quantity) and the dispersion solubility parameter of polymers has been found which is similar to a relation established for low molecular weight substances.

2-Calculation of χ from simulation

 a molecular simulation of the mixing behaviour between a polymer and a

solvent, in this case polystyrene and cyclohexane. z The simulation is used to calculate the parameters of the Flory-Huggins model, i.e. the interactions energies and the coordination number.

Simulation of the interaction energy

http://people.ds.cam.ac.uk/jae1001/cus/teaching/materials/m6_lecture_3.pdf

3-Hansen solubility parameters of polymers

The simplest experimental method to determine the Hansen solubility parameters (HSPs) for a polymer is to evaluate whether or not it dissolves in selected solvents. Those solvents dissolving the polymer will have HSPs closer to those of the polymer than those that do not. A computer program or graphical method can then be used to find the HSP for the polymer. In this work, an improved method for calculating the HSP of polymers, based on the Nelder–Mead optimization algorithm, is presented. The results of this program fit the data very well. © 2006 Wiley Periodicals, Inc. J Appl Polym Sci 103: 31–36, 2007

http://onlinelibrary.wiley.com/doi/10.1002/app.23874/abstract

4-Hydrodynamic parameters for ring-shaped and linear polymer coils

Based on the ratio between the intrinsic viscosities of ring-shaped and linear polymers [η](R)/[η](L), the relationships are deduced between the corresponding equivalent radii of coils req.(R)/req.(L), sedimentation coefficients at zero concentration S0(R)/S0(L), diffusion coefficients at zero concentration D0(R)/D0(L), friction coefficients F(R)/F(L), molecular weights from Svedberg's equation MSD(R)/MSD(L), and Flory-Krigbaum-Mandelkern-Scheraga invariant β(R)/β(L). The experimental verification has been conducted with ring-shaped polystyrene samples obtained by anionic polymerization of styrene with sodium naphthalene (sodium dihydronaphthylide) according to the multistep reaction of Hild, Kohler and Rempp.

http://onlinelibrary.wiley.com/doi/10.1002/macp.1986.021870114/abstract

Hoping this will be helpful,

Rafik

Dear Rafik

wow that is good comment and answer to me but now i use Gaussian 09 software to apply on conducting polymers so my Question is basically focus on the different parameter used for the Calculation of conducting by using Gaussian 09 software. so if you have any information on that please help me.

Regard,

Dear Wasihun Dagnaw,

For example you can use the DFT methods installed in G09 to calculate polymers parameters: such as  (1) computation of electronic band structures and bond length alternation values using hybrid DFT with periodic boundary conditions and (2) evaluation of nucleus-independent chemical shift (NICS(1)) values for optimized oligomers  (3) energies and (4) Calculations on Polymers, Surfaces and Crystals

Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory

http://www.gaussian.com/g_tech/gv5ref/jobs.htm#pbc

http://arxiv.org/pdf/1109.3491.pdf

http://pubs.acs.org/doi/abs/10.1021/ct4009975

The above three links will give you an idea what polymers properties (parameters) can be calculated using the methods installed in G09.

Hoping this will be helpful,

Rafik 

Dear Rafik

thank you for your kind response now the next Question is i am working on nano material on experimental finding  but for further explanation i need theoretical/computational parameter to do that so please recommend me which software is better to do the theoretical investigation of Nano materials especially MOF and nano material which use transition metals for me i need free download software for the application of nano materials?

Dear Wasihun Dagnaw,

DFT methods installed in Gaussian 09 are the best to use for calculating nano-particles consisting transition metals. However G09 is not a free download program. This program can be installed on Windows (PC) or a server. The one I use is on Windows and it works in an excellent manner.

Here are some publications on DFT calculations of nano-particles containing transition metals:

1-Synthesis, Stabilization, Functionalization and, DFT Calculations of Gold Nanoparticles in Fluorous Phases (PTFE and Ionic Liquids)

Article in Chemistry - A European Journal 15(39):10047 - 10059 · October 2009

https://www.researchgate.net/publication/227994262_Synthesis_Stabilization_Functionalization_and_DFT_Calculations_of_Gold_Nanoparticles_in_Fluorous_Phases_PTFE_and_Ionic_Liquids

2-Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations

Antonio Ruiz Puigdollers†, Francesc Illas‡, and Gianfranco Pacchioni*†

† Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via R. Cozzi 55, 20125 Milano, Italy

‡ Departament de Química Física and Institut de Química Teórica i Computacional (IQTCUB), Universitat de Barcelona, 08028 Barcelona, Spain

J. Phys. Chem. C, 2016, 120 (8), pp 4392–4402

DOI: 10.1021/acs.jpcc.5b12185

Publication Date (Web): February 03, 2016

http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b12185

3-Studies of Iridium Nanoparticles Using Density Functional Theory Calculations

Tiffany Pawluk , Yasuhiro Hirata , and Lichang Wang *

Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901

J. Phys. Chem. B, 2005, 109 (44), pp 20817–20823

DOI: 10.1021/jp053563b

Publication Date (Web): October 15, 2005

http://pubs.acs.org/doi/abs/10.1021/jp053563b

To my knowledge there is no free download program that contains DFT or ab initio methods.

There is a program called material studio software which is free download which can help conducting some simulation to polymers and etc. I never used it, however, you can check the capability of this program in running the kind of the calculations you intend to carry out.

The following link gives you some information on this program:

http://accelrys.com/products/collaborative-science/biovia-materials-studio/

Good luck in your research,

Rafik

Article Synthesis, Stabilization, Functionalization and, DFT Calcula...

yah but still i can't find any software package which help my theoretical investigation of nano materials shall i ask how i got VASP package and another Question is how i draw the nano material on Gaussian 09 package plse i need briefe introduction on how i draw the nano materials