Questions tagged [experimental]

Questions about experimental science related in any way to matter and of interest to some matter modelers.

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How do I get the wavelength of light from a diffraction experiment using Python? [closed]

What is the procedure after using a diffraction grating (device used to see the spectrum) using python? We would see the entire electromagnetic spectrum emitted by an object but what then? how do I ...
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6 votes
0 answers

Compute bulk electrical conducitivity from single-crystal measurements [closed]

If I have single-crystal measurements of electrical conductivity along 3D axes (considering for example anisotropic materials), is there any straightforward way to compute the bulk (global) electrical ...
10 votes
1 answer

Can electron-phonon coupling be extracted from the dielectric function?

Computationally, there are various ways to calculate the electron-phonon coupling constants as a function of phonon index and momentum. My question is about the reverse process. Let us say that an ...
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10 votes
1 answer

Is it possible to experimentally verify this collision rate formula?

Background Let's say I have the $i$'th gas molecule with velocity $\vec v_i(t)$ at time $t$. To find the net displacement $s_i$ we integrate with respect to $t$: $$ \vec s_i = \int_{0}^{t} \vec v_i(t')...
12 votes
2 answers

What are properties of interest for energy storage materials?

In the field of simulation for energy storage materials, there is always a gap between theoretical calculations and demand for experimentalists. What could be directly calculated from ab initio ...
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12 votes
1 answer

What are the databases of semiconductor properties?

Is there any database listing the experimentally-determined properties of semiconductor materials - things like Band Gap and Electron Mobility. These are easily found for common materials like ...
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8 votes
1 answer

If a molecule's theoretical formation energy is positive, can it still be synthesized?

I have designed a molecule using hydrocarbons A and B. I am getting the formation energy slightly positive (~0.04 eV). As per my experience, any positive formation energy means that the designed ...
  • 1,663
8 votes
1 answer

How to calculate the volumetric energy density of a molecule?

I am trying to store hydrogen in a hydrocarbon. The example can be taken as cyclohexane ($\ce{C6H12}$) which is in a hydrogen-rich state. Its hydrogen-lean state is Benzene. I want to calculate the ...
  • 1,663
5 votes
1 answer

Order of diffraction pattern confusion in XRD experiment

Somewhere I came across this phrase: "expected diffraction angle for first order reflection." With respect to XRD do I take this as a rule of thumb that the diffraction will always be a ...
8 votes
1 answer

What phosphorescence material emits light for a 1 hour period?

I am looking for a phosphorescence material that emits light (400nm - 600nm). The trick is I need the material not to heat up when absorbing or discharging the light, so basically, I hope it maintains ...
18 votes
1 answer

Theoretical paper was rejected by the editor due to no experimental data: Is this common?

This may be a sensitive question that may cause theoretical scientists to feel injured. Today my paper was rejected after assigning it to the editor. Here is what the editor said about the reason: &...
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9 votes
1 answer

Absolute Valence and Conductance Band Position

Experimentally, determining the absolute valence and conductance band positions can be difficult. While DFT often underestimates band gaps, experimentally the band gap is a far more accessible ...
13 votes
2 answers

Has materials modeling made any specific contribution to the success of perovskite solar cells, or has it only been experimental?

I was wondering if all the recent success of perovskite solar cells was accomplished purely experimentally or if there was some materials modeling aspect in it.
56 votes
7 answers

Is there a database where we can find previously determined geometries of materials?

For small molecules, NIST has a database of experimentally determined geometries here, and ab initio geometries here. I wonder if there is something similar for materials?
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