Can anyone suggest a numerical method to calculate perimeter of a contour in charge density contour maps?

Hi i have drawn the charge density contour maps using VESTA taking CHGCAR files from VASP. Now, What I Want is that I need to know the perimeter of each contour appearing in the cross section 2D...

04 February 2021 3,637 1 View

How to get structure and topology for glycosaminoglycan (GAG) of arbitrary length?

Hello all, I want to do glycosaminoglycan (GAG) simulation in Gromacs. Initial structure and CHARMM topology for short chains can be obtained from Charmm GUI glycan modeler. But I have to take...

23 December 2020 6,092 2 View

How can I calculate flat band with valence band and conduction band potential for P-type semiconductor from negative slop Mott-Schottky plot?

I have a lot of journals regarding finding out VB and CB for n-type semiconductors from Mott-Schottky plots where MS slope is positive but I cont able to find out VB and CB for p-type...

01 December 2020 6,198 1 View

How can I calculate valence band maxima of a semiconductor using XPS?

I just need to calculate the valence band maxima for a semiconductor which is actually in a heterojunction with another semiconductor. The motivation is to find the exact energy level of VB and CB...

01 December 2020 3,774 7 View

Have spin-based devices found any appilcation in medical science?

Spin-based devices such as magnonic chips, spin-torque oscillators mostly find their application in signal processing, computing, etc. Is there any research work focusing on developing magnonic...

17 October 2020 3,459 1 View

Does the distance between two atoms in GROMACS can exceed half of the box length?

Dear all, I have done simulation of two carbohydrate molecules in Gromacs with simulation box length of 6 nm. I have corrected the trajectory using trjconv with pbc mol and center flag as used in...

04 September 2020 306 5 View

How to plot Lateral Stress map from lipid bilayer simulation?

Hello all, I want to plot lateral stress map from MD simulation of lipid bilayer i.e I want to plot local stress of bilayer as a function of x and y. Is there any Gromacs module or external...

09 August 2020 3,819 4 View

How can I calculate the composition and quantity of different types of calcium aluminates and sulphides from EDS analysis of inclusions in steel?

How can I calculate the composition and quantity of different types of calcium aluminate (CA6, CA2, CA,...) and sulphides (CaS, MnS) from the EDS analysis result of inclusions present in Al-killed...

07 August 2020 4,621 1 View

How to simulate a polymer at micromolar concentration in GROMACS?

Dear researchers, I want to simulate a polymer at micro molar concentration in GROMACS. Whenever I try with simulation box of about 30 nm each side , the force is not converging. Therefore, if I...

01 August 2020 3,297 3 View

What should be the measure of effect size for meta-analysis of efficiency-based studies?

I am planning to conduct a meta-analysis on the efficiency of MFIs from existing literature, restricted to DEA/ SFA based studies. However, most DEA/ SFA based meta-analyses (Thiam and Bravo-Ureta...

30 July 2020 4,534 1 View

What are anisotropic electrical and optical properties of a semiconductor due to?

In some materials, properties such as band gap, thermal conductivity differ along different crystallographic axes. What are the basics?

01 March 2021 1,923 3 View

What could be reason for getting such type of graph for complex impedance in case of polymer blend films?

Its effect appears in real part of ac conductivity also. Can anyone suggest any reason behind it?

26 February 2021 3,487 3 View

Modeling viscosity using model of Chung?

Hello, As part of simulation of gases mixture and water, I need to calculate viscosity of the fluid components and I am using relationships proposed by Chung et al. (1988). The irony is while I...

25 February 2021 8,053 5 View

How to calculate Z (the number of molecules in a unit cell) for calculating theoretical density?

I am trying to calculate the theoretical density of my ceramics materials. I use the formula below to calculate the theoretical density: Theoretical density = (Molecular weight x No. of molecules...

24 February 2021 3,823 2 View

How can I verify my centrifugal fan design for electric motor cooling?

I have radial blade centrifugal fan design which will be mounted on exhaust side of electric traction motor. The fan will be mounted on same motor shaft inside the housing. How can I verify that...

23 February 2021 2,390 3 View

What is the system of units used in the thermal conductivity by Spitzer and Harm?

23 February 2021 9,253 1 View

Which thermal conductivity test recommended for Ag-Cu nanofluid?

I have prepared Ag-Cu alloy with polymer coating upon it.... how can I measure thermal conductivity of it ?

22 February 2021 5,915 3 View

What is the difference between AC conductivity and DC conductivity? Is AC conductivity = ionic and DC conductivity = electronic?

I am reading papers on batteries and although mostly people have reported ionic conductivity in Scm-1 but some have reported DC conductivity as well I and am confused as to what that is. Any help...

21 February 2021 9,207 6 View

What is the reason film thickness increased?

what is the reason film thickness increased when increased doping concentrations give some reasons The measured film thickness is 156, 282, 394, 548 and 681 nm for 0, 1.5, 2.5, 3.5, and 4.5 wt....

17 February 2021 8,987 5 View

Thermal and mechanical properties of concrete and steel after cooling?

How do the thermal conductivity, specific heat capacity, plastic strain, critical compressive displacement, and thermal expansion of both hot-rolled steel and concrete change after cooling based...

15 February 2021 1,385 5 View