Chlorinated organic formation in odor control scrubbers using hypochlorite?

I'm involved in a study of odor control technologies for municipal wastewater treatment plant. One of the control options involves a chemical 2-stage (acid/alkaline) packed bed scrubber. The...

03 March 2021 3,661 2 View

Joint behaviour in Abaqus is not captured well?

I am working on roof joint and trying to simulate the behaviour in Abaqus. I am successful in running the model but the final graph does not follow the experimental curve in the negative direction...

01 March 2021 6,661 3 View

Which fluorescent dye to use for measuring total ROS production?

Is DCFDA appropriate for measuring total ROS production, or can it only detect certain types of ROS? If I want to measure total ROS production, which dye should I use?

01 March 2021 9,447 3 View

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?

Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...

01 March 2021 6,187 2 View

Tooth extraction and subsequent dental implant placement in Sprague-Dawley rats induce differential changes in anterior digastric myofibre size and ?

01 March 2021 7,254 3 View

How to define tie constraint between rigid body and another part in dynamic explicit model of Abaqus?

Hi dear researchers I connected a rigid body into the part of my structure by tie constraint and then I added displacement to rigid body, in static general step every thing is fine and these two...

28 February 2021 3,442 2 View

How can we theoretically calculate Elemental analysis(percentage) of atoms in covalent organic framework?

For example in one research article the Elemental analysis values of COF-TpPa-1 ( Triformylphloroglucinol (Tp) (63 mg, 0.3 mmol), Paraphenylenediamine (Pa-1) (48 mg, 0.45 mmol) are as follows...

24 February 2021 1,265 6 View

Is there any teachers based in UK who would like to take part in my study?

24 February 2021 4,833 3 View

Inpatient DBT to reduce parasuicidal behaviour?

Currently trying to obtain as many pieces of research as possible for my dissertation around the implementation of DBT within the inpatient unit for those with a diagnosis of BPD. Primarily...

23 February 2021 5,654 2 View

Thermal reduction of graphene oxide.?

I am trying to reduce graphene oxide by thermally but I have no proper information regarding this. Can any one help me regarding the details about temperature and time for the reduction of...

23 February 2021 4,155 4 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

Can anyone suggest a numerical method to calculate perimeter of a contour in charge density contour maps?

Hi i have drawn the charge density contour maps using VESTA taking CHGCAR files from VASP. Now, What I Want is that I need to know the perimeter of each contour appearing in the cross section 2D...

04 February 2021 3,637 1 View

Why VASP MD Crashes with ALGO = Fast ?

Hi, I'm doing molecular dynamics on a 168 atoms system with a 20 A vacuum. To speed up my calculations, I set ALGO = Fast tag in INCAR, but surprisingly VASP crashes momentarily!. I have done a...

25 January 2021 9,876 3 View

Why it is required to optimize a unit cell generated from cif lattice parameters and atomic coordinates during ab initio solid state calculations?

A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...

19 January 2021 9,883 3 View

Software for bond manipulation with POSCAR (VASP) files?

I am calculating adsorption energies of molecules on surfaces using VASP. Every time I want to modify the starting configuration of the molecule, I am doing this long process of converting...

19 January 2021 2,624 3 View

Exportation of Effective Potential using DFT on VASP?

Hello! I am a student and I am new to using VASP. My question is when performing DFT, is it possible to export the effective potential (Veff(r)) to be able to use this for calculations in MATLAB...

18 January 2021 9,442 1 View

How VASP perform selfconsistent noncollinear calculations?

Selfconsistent noncollinear magnetic calculations can be done in VASP. I am wondering how VASP update the spin directions at each local site. For molecular dynamics, VASP search the next...

16 January 2021 1,398 3 View

What can cause laser beam polarisation fluctuations?

Dear colleagues, We have observed large fluctuations in laser power in our setup and traced them down to fluctuations in laser beam polarisation. Attached is a schematic of the relevant part of...

14 January 2021 7,505 4 View

Recognition of Molecules from a file containing molecular dynamics trajectory?

Can anyone recommend a good code/software/implementation to identify the change of molecules (bond creation/break, number of molecules at a given timestep, etc.)? I am currently working with XYZ...

12 January 2021 1,655 4 View

Can you polarize Jurkat cells into different T helper subsets?

I am wondering if anyone has had success with in vitro polarization (via cytokines) of Jurkat cells. My goal is to understand the affect of a drug on Treg induction and differentiation. I...

12 January 2021 3,606 2 View