How to calculate the boiling point in ORCA?

More Everson da Silva Gomes's questions See All

Despite single-cell RNA, how can I characterize a new cell subtype/phenotype?

A new cell subtype was found out only during regeneration phases after a cuprizone-induced demyelination model. How can I characterize this cell? It is important to highlight that was already...

13 February 2021 1,245 1 View

Permanent Fluid temperature initialization in Ansys Fluent?

Dear researchers, I am coupling Design Optimization with ANSYS Fluent in Workbench 2020 R2. I can do the analysis. I am patching the initial Temperature values of the zones. However, the patch...

28 January 2021 4,265 2 View

Western blot with very acidic proteins, any suggestions?

I am trying to do a Western Blot to detect acidic proteins (~30kDa) that have a PI of ~3.5, due to the presence of Asp and Glu repeats. The proteins are about 80% pure. After I ran them on...

24 January 2021 7,226 3 View

Luciferase assay for miRNA-gene: How to obtain DNA (PCR product) from the mutated primer?

To perform the Luciferase assay for microRNA-gene interaction its necessary a primer (wild-type) to amplificate the specific ligation site and also a mutated primer. But if your primer has a...

19 January 2021 8,568 3 View

Which peak should I consider when calculating ZIF-8's crystalline size from XRD?

Hello, Using the Scherrer's equation, one could calculate, roughly, the crystalline size of ZIF-8. However, I am confused as to which peak in the XRD pattern should be taken for the calculation?...

10 January 2021 8,633 3 View

How to couple Moldex 3D with MATLAB for design optimization of an injection mould?

Hello, I would like to use the software Moldex 3D for the design optimization of an injection mould. How can I couple Moldex 3D with a MATLAB code? Any help appreciated, I wish you all a happy...

09 January 2021 569 2 View

How to setup ANSYS Fluent for simulating the filling stage of an injection mould?

Hello, I am using ANSYS Fluent for simulating the filling stage of an injection mould. However, when comparing the results with those of specialized software, such as Moldex 3D, I found the...

07 January 2021 7,992 1 View

Which plants and trees have the best ability to prevent the entry of particulate matter (PM2.5 and PM1) and nanoparticles in indoor environments ?

In recent years our group has highlighted the importance of trees and plants in public and recreation parks in large mega cities. However, we are interested in developing "green shields" to be...

05 January 2021 6,500 3 View

How to phosphorylate specific residues on pymol?

Hi everyone, I am using the pyTMs plug in on Pymol to phosphorylate a particular threonine in my protein. I am having difficulty in selecting only one or two residues - it seems I can only...

05 January 2021 230 3 View

How to perform Potential Surface Energy Exploration (PES) calculations?

I would like to receive help, as I am trying to make an analysis of the ethanol PES, but the calculations are always giving error. I use the conda-forge version of xtb (* xtb version 6.3.2...

04 January 2021 602 2 View

Does anyone know HRM channel in a 2 plex QIAGEN Rotor- Gene Q qPCR can be used as a separate channel?

I am going to have 3 different probes in my qPCR work that I am going to do. But I realized that the machine we have in the lab is a Rotor-Gene Q 2plex HRM Platform, saying it has green, yellow,...

01 March 2021 8,544 1 View

Dealing with BMDM seeding and RNA extraction ?

biomedical master student here , i am dealing with mice BMDM and would like some help , i seed 0.5 x 10^6 cells/per well in a 6 well plate but when i extract the RNA i get a very low yeild , i...

15 February 2021 1,102 5 View

How long can agarose embedded tissues be kept?

I am embedding PFA fixed tissues in low melting point agarose prior to sectioning and I am wondering how long can these can be kept whilst maintaining tissue integrity and fluorescent signal?...

14 February 2021 6,688 3 View

What is a suitable method to freeze feeders-free, serum free episomal hiPSC?

Hi everyone, I need your professional advice: I started growing episomal iPSC (commercial cell line). I grow them in StemFlex medium. What would you recommend as the most effective freezing...

07 February 2021 8,591 4 View

Freeze/Thaw of LS174t cells?

Hello World, I have been working with LS174t. Complete Growth Media- 10% FBS/EMEM. ATCC says to freeze with 5% DMSO/CGM. when I defrost my vials, they are not attaching to flask. vials put into...

01 February 2021 8,723 2 View

What is the Melting point criterion in a MD simulation?

I need a quantitative criterion, something other than structural and visual qualitative features of melting in the molecular dynamics simulations.

26 January 2021 9,096 5 View

How to know homogeneity of two thermoplastic polymer composite?

I have melt mixed to thermoplastic polymers. But I want to know the homogeneity of the composite. What are the methods to determine whether the composite is homogeneous or not? Please help.

20 January 2021 9,085 5 View

How to solve melting and solidification of PCM using ANSYS Fluent?

Dear colleagues; I modeled 3D melting and solidification of phase change material filled heat exchanger and generated a (as in the picture below). First, I enabled melting and solidification...

19 January 2021 1,126 4 View

Can we re-freezing of brain tissue homogenates?

Hello! We use homogenates of mouse brains for our aims (determination of cytokines by the ELISA method). After removing the brain, we freeze the tissue in liquid nitrogen, then store it for a...

19 January 2021 5,203 1 View

How should I create (which bands) a water mask for the NDSI index based on Sentinel-2 images? and Which Modis product should I use to validate?

Hi Everyone! I do my thesis about snow melting in Austrian Alps and I have some issues. I would like to create a water mask to filter out the water bodies from the study using Sentinel 2 images....

15 January 2021 4,560 1 View

Alexey N. Masliy

No, you can't do that with ORCA. With ORCA, like other quantum chemical packages, you can get the properties of individual particles only.

Everson da Silva Gomes

Thank you so much, sir.

So, how can I make this predictions theoretically?

I was wondering if I could scan for different free energy Gibbs values(in different temperatures) for the gas and liquid phase and try to find the intersection point. However, how do I compute the Gibbs Free Energy in the liquid phase?

Is it not possible?