I request for help; I want to install BoltzTrap for quantum Espresso in ubuntu but I am having problems. Is the attached what i should expect?

I am getting so many warnings. Is this what I should expect? sylvester@sylvester-HP-EliteBook-840-G2:~/Applications/boltztrap-1.2.5/src$ make clean rm -f *.o *.mod *.pc *.pcl...

31 December 2019 6,193 1 View

How can I calculated transport properties of layered materials across plane and in-plane?

I want to calculate the cross-plane and in-plane transport properties of layered materials using quantum espresso and boltztrap codes. I don't understand how to choose between in-plane and...

09 October 2019 8,597 1 View

What is the best software for modelling and simulation of materials?

I want to study thermoelectric properties(seebeck, peltier, and thermal conductivity) and electrical conductivity of 2D materials. Do we have free download versions?

31 December 2018 2,561 10 View

How is the minimum conductivity of graphene affected by the number of layers?

What is the relationship between the minimum conductivity and number of layers in graphene?

04 May 2015 8,995 1 View

Is a single carbon atom compressible or in-compressible?

We know that when compression forces are applied on a material its atoms are pushed closer together, but do the specific atoms get compressed like a balloon? if you apply compression forces on a...

03 April 2015 9,098 2 View

Does the schottky barrier occur in a graphene/metal contact?

03 April 2015 1,894 1 View

Can any one help me understand what are the physical quantities represended by H, a, and D in the attached formula for adhesive force?

I found this formula that i want to use but am not sure what the H, a, and D are.

31 December 2014 6,366 2 View

Suppose I have an AC current source and I want to combine them to give maximum sum, should I use series or parallel combination?

How is the sum of current calculated?

31 December 2014 545 4 View

How to choose ibrav in quantum espresso

I understand graphene has a hexagonal structure(ibrav=4), but in this example, https://www.afs.enea.it/buonocor/graphene-with-pwscf.html they choose ibrav=12 (while running "vc-relax", "scf",...

01 January 1970 2,455 3 View

What is the criterion for selecting suitable pseudopotentials for thermoelectric properties study?

Which one is suitable in a study involving graphene?

01 January 1970 2,804 1 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View

Heat exchanger with liquid Nitrogen as coolant?

I want to cool Natural Gas from 195 Kelvin to 138 Klevin in a heat exchanger by using liquid nitrogen as the coolant medium. When entering the heat exchanger, the liquid nitrogen will have a...

01 March 2021 6,450 5 View

Necessary tube lenght to cool Natural gas in a dry-ice cooling bath?

I have a tank which contains natural gas at 250 Bar and 293 Kelvin. I want to cool the gas in a dry-ice cooling bath to about 195 Kelvin. The gas will flow in a copper-tube through the bath with a...

27 February 2021 8,128 1 View

How to get/count refractive index in gasses?

20 February 2021 8,202 6 View

How to raise temperature in small increments during equilibration in LAMMPS?

All, I am trying to equilibrate an Ice 1h crystalline structure to 250K in LAMMPS. When I tried to do this at 250K directly, the structure lost it's crystalline shape and became disordered post...

14 February 2021 5,747 2 View

How to make Fast Green FCF from powder?

Hi everyone We need Fast Green to electroporate plasmid into mice embryos, therefore we simply need it to see some color in the liquid we are electroporating so that electroporation is more...

07 February 2021 1,671 2 View

Which is the best software for the simulation of tribological properties of materials?

I want to simulate the tribological properties of solids, liquids, and fluids, please suggest good software.

02 February 2021 3,947 3 View

Should the Ice 1h crystalline structure be lost during equilibration process in LAMMPS?

I have created an Ice 1h structure and am equilibrating it 100K in NVT ensemble in LAMMPS for a timestep of 0.25fs in 3000 steps. The potential used is TIP4P/Ice. Although the simulation runs fine...

26 January 2021 9,603 11 View

Does anybody work with CoolLED in fluorescence microscopy?

I have trouble with exciting wavelengths higher than 460 nm while e.g. ex with 405 nm works. Filtercubes are correc, as I used them with my old xenon lamp before... I work on axiovert200M and with...

25 January 2021 5,201 2 View

How to prepare a liquid sample for FTIR spectrum?

I have a ethanol-water 50% extract of mango peel. I purified mangiferin from the extract with filtration and precipitation. so i obtained a low concentrated extract which i want to se the IR...

24 January 2021 8,880 7 View