From photovoltaic solar cells to electrolysis of water?

Why not make a route for energy crisis, namely, electricity can be generated by photovoltaic solar cells and used to carry out the electrolysis of water? I rarely heared about this route, is it...

10 November 2018 691 7 View

How thick can SAED of TEM test?

I did SAED of the two-dimensional layered nanomaterials. I want to konw how thick (layers) need to form the SAED of TEM? just the basal plane or ten layers or more. Can anyone give me a quantity?...

10 November 2018 8,603 0 View

How can I use Molecular Dynamics Simulations to calculate the interaction between the layered nanomaterials and solvent molecules?

10 November 2016 6,174 2 View

What difference between coordination chemistry reaction and Lewis Acid-Base chemistry reaction?

08 September 2016 8,112 0 View

NBO obtained by Gaussian could be applied to explain the overall charge of one molecule?

I want to know the surface charge of the materials modified by one type of molecule. Could I calculate the NBO of the molecule by Gaussian to explain the surface charge? But NBO just shows the...

07 August 2016 9,475 11 View

Does anyone konw how to choose electrolyte solution and pH value for Mott Schottky Measurements

31 December 2015 4,836 3 View

What difference between nanowires and nanofibers(carbon nitride)?

10 November 2015 7,853 4 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How to formulate Energy minimization in Molecular dynamics simulation for alloys using meam potential?

during MD simulation, the atoms are not moving as per required. The problem (as per my observation) lies in energy minimization technique. upon application of tensile strain in x or y direction,...

22 February 2021 380 5 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

Magnetismic Gravity in the universe?

MAGNETISMIC GRAVITY What is magnetism? Something magnetic has a + and - charge. If 2 + or - are pushed if + and - are pulled. But what is the main reason for this? Why does magnetism have a pull...

21 February 2021 9,538 3 View

Has anyone succeeded in capturing uranium atoms in a fullerene structure?

Additional questions are: What are the encapsulating atoms? How difficult was the process and what rates were achieved? What factors most seriously affect the economics?

20 February 2021 3,134 5 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

What are the potential shell well and atomic solvation parameters for the boron atom?

I have a protein-ligand docking project. The ligand contains boron atoms that are not detected by Autodock software. To solve this problem, it is necessary to introduce the boron atom to...

19 February 2021 1,236 1 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View