I am working on computational studies on adsorption using Amsterdam density functional software. I optimized dyes and nanoparticles and also calculated their frequencies. Now, what is the next step how I start my calculations step-wise.
Its better to calculate adsorption of dyes on nanoparticle by Using Langmuir isotherm equation. Hope this will help.
Best of luck
The adsorption mechanism could be explained by DFT calculation
Envi-met software
07 August 2024 8,188 1 View
The entropy measured of molecular graphs plays a crucial rule. The network structures in some cases are very lengthy calculations to handle. Some author avoid to construct table where as most...
30 July 2024 3,126 0 View
The first step is to analyze a 2D molecular graph and implement partitioning techniques to calculate the topological indices. Secondly impose statically tools to generate QSPR model, may or may...
24 July 2024 9,644 1 View
Most of the time it is observed that in many manuscripts there are several typo error of topological calculation errors of calculation and partition of edges what ever the type of partitioning it...
22 July 2024 811 0 View
I have been trying to grow Nicotiana benthamiana via tissue culture. I used ethanol and sodium hypochlorite with different concentrations and time duration for seeds sterilization and lastly...
18 June 2024 1,756 3 View
can any budy explain how i calculate the DNA concentration for the 50ul reaction?
22 May 2024 9,557 1 View
If the sequence of the primers are given as: Forward: ATATAGACCAATATTCCTGTTAGCA, Reverse: AAAAATTAGCCGGGCGTAGTGGCG and size of the PCR product is 2500bp, then what will be the PCR profile for the...
22 May 2024 7,777 1 View
The QSPR analysis some time fails to produce relevant answer. what we should do to get improve results.
29 August 2023 7,764 2 View
Where as some authors use 2d model and other use 3d model. How we can distinguish what the difference. Are the results same or different?
27 August 2023 552 2 View
I'm looking for a mathematical model for transfer of heat in human body organs especially (eye, heart, brain and lungs). How is the behavior of heat transfer at normal and extreme levels
12 July 2023 4,888 2 View
Hello, Can anyone provide me with the absorption coefficient of methane gas at 7.7 um? Any reference?
06 August 2024 980 5 View
I am interested to know the behavior of dyes toward light. Specifically, Blue dyes re-emit the spectrum, especially from the green zone (known as principal in LED lamps, and blue dyes are known...
05 August 2024 3,290 1 View
I conducted an adsorption experiment of arsenic on soil in the presence of different doses of silicon as competing ions to see the effect of silicon on arsenic adsorption and desorption. I took 5...
03 August 2024 6,500 3 View
I know the rate law. But for my photo-catalytic experiments, first 90min is adsorption (dark) and next 150min is under UV light (total 240min). How to remove the adsorption part for calculation?...
21 July 2024 8,807 6 View
Recently I have submitted an article regarding MB dye degradation by ZnO nanoparticle. I received a suggestion to include the discussion on the effect of pH. I want to know what is the impact of...
19 July 2024 4,868 1 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View
As, my studies are related to water adsorption, the substrates should be hydrophilic in nature. Ni-foam being hydrophobic in nature, the results are not as expected as in literature. Hence i...
14 July 2024 8,847 4 View
These fungal slides are isolated from cultured Bread mold on PDA media and smear is treated with Lacto phenol Blue dye ..
13 July 2024 9,701 1 View
1.The topic I am going to research is "Advanced Gray Wastewater Treatment Output from the Biological Process by Iron-assisted surface adsorption and UV/H2O2". I think this method has been used a...
08 July 2024 9,464 1 View
The harmful Dye pollution from industrial processes such as textile generated how to remove with magnetic biochar ?
07 July 2024 8,118 1 View