How to write Molecular dynamics / Monte Carlo code for large molecules?

I want to implement a specific algorithm for an MD or Monte Carlo Simulation of large molecules. However, I am not familiar with how molecular topology is preserved in packages like AMBER etc. I...

01 February 2020 6,580 3 View

Why is AMBER job not running on PBS system?

I am doing a molecular dynamics simulation on PBS cluster. I wrote a run.sh script for sander command for PBS. However it turns out that as soon as I submit it via qsub run.sh, the qstat shows it...

03 April 2019 9,058 3 View

Why are there variations in open Circuit potential of Titanium alloy during a Tafel Corrosion Test?

I am d I am running a Tafel Scan on an epoxy embedded Titanium Alloy sample in 3.5 wt% NaCl Solution. I allow stability time of about more than 2 hours every time I do the test. To increase the...

07 August 2017 3,448 4 View

How should I abrasion paper size for corrosion sample preparation?

06 July 2017 4,034 4 View

Is it possible to use potassium nitrate in Hummers method?

Can we use Potassium Nitrate in Hummers method instead of sodium nitrate? How does the cation effect synthesis process?

05 June 2017 4,966 1 View

How to Solder a copper wire to Titanium Alloys?

04 May 2017 9,511 6 View

How to begin with Computational Materials Science?

03 April 2017 4,049 3 View

How to grow conducting polyaniline nanofibers on a particular substrate?

We are trying to deposit Polyaniline nanofibers which are conducting on polymer substrate (poly Urethane) I would like to know if there is any any way to do it by chemical polymerization with...

01 February 2016 7,194 6 View

How to grow polyaniline nanofibres on polyurethane sponge with and without CNT coating?

How to grow polyaniline nanofibres on polyurethane sponge with and without CNT coating?We dissolve 0.6 ml of aniline in 100ml HCl and dipped polyurethane sponge into it for soaking for around 1...

31 December 2015 7,933 2 View

Why is my microwave exfoliated graphene not dispersing?

Hello, I prepared Graphite Oxide by Hummers Method and then got it exfoliated in a microwave at full power around 700 watt for around 10 seconds. And the GO pellet exfoliated into spongy light...

11 December 2015 5,957 4 View

Can we classify HV and LV lines based on line length?

I have dataset which shows the length of power lines. I need to classify the lines based on the line length. Is there a rule to classify the High voltage (HV) and low voltage (LV) lines based on...

03 March 2021 4,116 4 View

Polymer composites suddenly solidifies?

I am making polymer composite by solvent mixing method. When I am trying to add filler solution in polymer solution it quickly get solidified. How to make them then uinform? It doesn't give time...

03 March 2021 7,540 4 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

Is There Any Feasible Method To Test Fluorescent Compounds Other Than Fluorescence Spectrometers ??

Is There Any Feasible Method To Test The Efficiency Of Fluorescent Compounds Other Than UV Spectrometers ? Suggestions Would Be Appreciated !

02 March 2021 5,785 3 View

How to polymerize TEOS?

I want to polymerize TEOS on a surface. I know that NH4OH is a preferred catalyst and an alcoholic solvent should be used .But I can not find certain amounts of each material to use. Does any one...

02 March 2021 1,404 6 View

How can extract ciprofloxacin hydrochloride disolve in water er to organic solvent such as dichloromethan or any other solvent?

I need a procedure to extract the ciprofloxacin hydrochloride from aqueous solution by using dichloromethane in detail,. I thank you very much.

01 March 2021 4,306 1 View

How to separate water from glycerol solvent in a solvent recovery vacuum distillation column?

I am currently doing my third year design project. I have been assigned to design a glycerol recovery column in vinyl acetate monomer production. The process unit before the recovery column is an...

01 March 2021 9,525 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

What is the density for pva electrospining?

I'm Juan Carlos, a high school student who is working with electropinning, I made an electropinning machine with a 21g needle and a 30kv high voltage source and the distance between my needle is...

28 February 2021 298 3 View

How to make fractions of chloroform extract of plant, using seperating funnel?

28 February 2021 8,466 2 View