How can I determine the protonation state of a phosphorene sheet in acidic and neutral pH conditions?

31 December 2018 1 10K Report

Dear experts,

I am going to perform an MD simulation on a system including water and phosphorene sheet in different pH conditions (low and neutral pH). However, I do not know if the different pHs affect the structure of phosphorene or not.

would you mind helping me on this issue, please?

Best,

Farideh

Yuri Mirgorod

Water, and therefore pH, affects the structure of phosphorene. Read the link

https://www.altstu.ru/media/f/Dissertaciya_Kistanov-A.A..pdf

Badges
Science topic

More Farideh Badalkhani's questions See All

Is there any way to produce the same random numbers in R when using Linux or Windows?

I'm getting slightly different random numbers depending on the OS (Windows vs Linux) although I have specified the seed using set.seed. Is there anyway to guarantee reproducibility across...

12 March 2018 9,858 10 View

What is the reason of blowing up a system in a simulation?

Dear all, I am performing a MD simulation on a branched polymer through GROMOS 53A6 force field. But, I don't know why when I execute the energy minimization, the system blows up. I have attached...

04 September 2015 7,790 3 View

How should we handle the missing values in test data?

I partitioned my data into train and test sets. I did outlier detection and missing value imputation in my training set. Then, I built a model on this set. I am not sure what I should do about...

31 January 2014 5,536 7 View

How can I import the "Word Net Dictionary" using the "Open Word Net Dictionary" Operator in Rapidminer?

I am working on text mining in Rapid miner. I need to use the Word Net Dictionary. I installed the extension, and I downloaded the dictionary itself. But I don't know how to set parameters of...

25 November 2013 9,922 5 View

Does anybody have any recommended packages or commands to create a Random Forest using C4.5 (based on information gain in R)?

In the package randomForest of R, CARTs (based on gini) are used to create the forest. I need to use C4.5 (based on gain). Any recommendations for packages or commands?

10 November 2013 9,101 4 View

I need a good way to reduce dimension of my data?

I have a data set of 500 records and 90 attributes. What are good ways to reduce the dimension without losing much information? I don't want to do something like PCA, because the interpretation...

04 September 2013 4,139 26 View

Does the pressure(-600 mmHg) affects pH?

When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...

03 March 2021 4,892 5 View

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

What solvent can I used for Paal Knorr reaction between 6-amino hexanoic acid and 2.5 hexanedione?

I am try to make the Paal Knorr reaction between 2.5 hexnedione and 6-amino hexanoic acid, my problem is type of solvent to use, because 6-hexaminohexanoic acid is soluble in water but I am not...

02 March 2021 4,443 2 View

Ester cleavage conditions?

Hi all, I need to cleave the ester in Ethyl 2-amino-1H-imidazole-5-carboxylate to make the carboxylic acid and retrieve the product from solution to use in downstream applications of linking to...

01 March 2021 8,766 3 View

How to remove DCU and HOBT from my reaction?

I am doing a acid and a chiral amino alcohol reaction using DCC and HOBT in DCM or THF? Can anyone suggest me how to remove DCU and HOBT from a reaction mixture??

28 February 2021 2,153 1 View

Which group formation theory do you recommend for projects that aim to bring together entrepreneurs for training for regional development?

I would like to have ideas about which theories of group formation are suitable for entrepreneurial training projects, with the aim of creating bonds, building trust, and collaboration for...

28 February 2021 4,223 2 View

Can anyone help me with the administration of the "Mind the Gap" Scale for satisfaction with transition to adult care?

We are working on a study focused on adolescents' transition to adult care and are looking for a validated measure for satisfaction with the transition. So far the only measure that we have came...

28 February 2021 2,338 1 View

What is the most common number of epitopes in an multi-epitope Vaccine?

hi everyone, I'm interested in the field of vaccine design specifically multi-epitope cancer vaccines , I want to know if there is a minimum and maximum number of epitopes we could use in a...

27 February 2021 3,882 3 View

Which database would give me this list of chemical components?

Dear colleagues: I would like to know if anyone knows of a database that gives me the parameters pH, K, K, Mg, P, C, N, Zn, Cu, Ni and Cd of common foods. I find a lot of information of proteins,...

26 February 2021 5,525 3 View

How to increase solubility of Poly acrylic acid in Dioxane solvent?

I am working with Polyacrylic acid (100.000Da) and instead of water, I need to use another solvent (dioxane) to dissolve PAA. However, because of the high molecular weight, it's quite hard to...

25 February 2021 2,225 5 View