How to calculate the crystallinity of cellulose film?

27 February 2021 2,753 4 View

How does GROMACS calculate the average structure of proteins?

I want to get a average structure from a pdb file containing multiple models. I used the command below: gmx cluster -f input.pdb -s topol.tpr -cutoff 20 -method gromos -av GROMACS...

25 February 2021 6,314 1 View

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The regenerated cellulose film was prepared by zinc chloride/H2O system. The zinc chloride had been washed away in the regeneration process, and the wet film which was not dried had uniform...

18 February 2021 9,538 1 View

R/Python package for time-intensity or progressive profiling in sensory evaluation?

Hi I've been looking for a stat package for my sensory evaluation data (progressive profiled which is a multi-timepoint version of descriptive analysis). Is there any available one to...

08 February 2021 9,170 3 View

How can I make sure the simulation results of the water droplet impacting on the wall using the FLUENT agree with the experimental results?

Dear researchers, I am modeling the process of the water droplet impacting on the wall with a constant contact angle. The specific calculation parameters are as follows: The droplet diameter is...

24 January 2021 1,020 5 View

Mysterious line across SDS gel?

Does anyone have the similar issue? A line across the denature SDS gel shows up after staining with Coomassie blue and there are many lines in every lane if you take a closer look. This gel had 15...

07 January 2021 5,610 4 View

How can I calculate packing density of particles by fomulas or softwares?

I have all data of particles, such as size distribution, or numbers. Is there any way that I can calculate the packing density of these particles? Assume that all particles are circular.

05 January 2021 4,272 2 View

After cellulose is regenerated in water, a cellulose hydrogel is formed. I want to know if there is crystallinity inside the the hydrogel?

After cellulose is dissolved and regenerated in water, a regenerated cellulose hydrogel is formed. I want to know if there is crystallinity inside the hydrogel, or it will not crystallize until it...

04 January 2021 7,466 4 View

How can I fix the density of system in coarsed grain simulation?

In the process of obtaining the nonbond potential of the Coarse-grained(CG) model, I need to simulate the CG model mapped from the conformation of all atom(AA). AA simulation process is...

02 January 2021 3,643 1 View

How to export Mass and Stiffness matrices using Ansys Workbench?

Hello, I am trying to export Mass and Stiffness matrices using Ansys Workbench via Modal analysis modular, with APDL commands inserted. However, there is no .matrix file generated. Could anyone...

17 December 2020 1,196 5 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

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

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 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

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

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

How to predict the reaction pathway for electro organic synthesis?

Can anyone recommend some any software/models available that can predict substance reactivities and the reaction yield under a specific set of reaction conditions process and proposing pathways to...

17 February 2021 2,383 3 View

How complex systems physics/statistical mechanics would be helpful for particle physics & Networking?

Recently, I've been selected for an ICTP program named Physics of Complex Systems. But, I have a keen interest in Particle Physics & Quantum networks. As statistical mechanics involved in...

11 February 2021 699 3 View

Reason for "reading bands namelist error" in band structure calculation in quantum espresso?

At first, I did the scf run then nscf run followed by another run with calculation set to "bands'. And finally, using command bands.x < example.in > example.out to post-process the data, I...

10 February 2021 7,970 2 View

Applications of General Multiple Sums?

Does anyone know of applications of multiple sums of a sequence? I know of the Multiple Zeta values (which is a multiple sum of 1/N^s). This has multiple applications in quantum physics, QED,...

08 February 2021 8,047 12 View