How can one calculate charge and multiplicity of Dicalcium Silicate and Tricalcium Silicate?

More Shaumik Ray's questions See All

How to get the vectors for each atom of all vibrational modes in IR spectra calculation in Materials-Studio CASTEP ?

I am simulating crystal structures of tricalcium silicate, dicalcium silicate, etc. to obtain the IR spectra of the molecules using CASTEP. When I do the Anaylsis of the IR spectrum, I can see all...

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How can I run a simulation of 2 or more molecules (in a cluster form) connected by intermolecular Hydrogen-bonds in Gaussian software?

I want to simulate the vibrational frequencies of a cluster of molecules (2, 3 or 4 molecules) connected by Hydrogen bond in Gaussian Software. But I am getting an the following error...

03 April 2015 7,339 10 View

Can the effective mass of an electron or a hole be greater or less than it's actual mass?

For electron (or a hole) of a particular semiconductor (element or compound) how does the effective mass relate to the actual mass?

09 October 2014 6,872 10 View

If I know the space group of a crystal structure of a chemical, how do I find out the point group of a single molecule?

I want to do DFT simulations of the full crystal structure as well as a single molecule of a chemical (organic). I have completed the full crystal simulations and want to check the changes in the...

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How can you save the Vibrational Mode animations as movies?

I am doing full crystal simulations in Crystal09 software and seeing the vibrational modes in Moldraw/Jmol visualization softwares. I want to save the vibrational modes as a movie file. How to go...

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Where can I find the position of hydrogen atoms in Thymine?

I am drawing a crystal structure of Thymine (to study the vibrational IR frequencies) and have created the structure by giving positions of carbon, nitrogen and oxygen in VESTA. However, from the...

31 December 2013 3,781 4 View

Can GaussView software be used competently to draw crystal structure of organic and various other bio-molecules?

I am interested to study the Far -Infrared resonances of molecules and for that I intend to simulate the crystal structures. Thanks.

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Where can I find the crystal structure of 2-Formylbenzonitrile, 3-Formylbenzonitrile, and 4-Formylbenzonitrile?

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MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

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fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

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fatal error

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fatal error

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fatal error

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flexibility of polymers chain

effect of double bond on the flexibility of polymers

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Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

I am interested in medicinal chemistry field, which books are highly recommended to learn from?

I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...

02 March 2021 8,437 2 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Charles Le Losq

Do you mean Ca2SiO4 and Ca3SiO5 ?

Shaumik Ray

Yes Charles. Actually they are also represeted as 3CaO.SiO2 and 2CaO.SiO2. So I got a little confused.

will it be the same? If so what would they be?

Thanks

Ca2SiO4 is the Belite mineral, and Ca3SiO5 is the Alite mineral. They are well-know from the Cement industry. Unfortunately I don't know the exact charge and multiplicity you should use, but I found a paper for alpha-Belite here: http://scripts.iucr.org/cgi-bin/paper?a08142 . Consider also that the crytal structure of both minerals change with temperature...

I've also found a paper about vibrational spectroscopy of both minerals here:

http://www.researchgate.net/profile/Maria_Gandolfi/publication/223885387_Vibrational_study_on_the_bioactivity_of_Portland_cement-based_materials_for_endodontic_use/links/0912f5127285fdcbe6000000.pdf

You might want to ask more information directly to the authors of this study that are on Researchgate!

I hope this will help you!

Best, Charles.

Article Vibrational study on the bioactivity of Portland cement-base...

thanks a lot for t