How to illustrate/characterize the deformation (e.g. plastic deformation) after the molecular dynamics simulation (post processing)?

I am currently studying the nanoindentation of solids; currently I can obtain the Young's modulus and hardness of the solid material. However, I wanna observer the deformation process (especially...

11 December 2018 2,635 2 View

Is the attached Rietveld refinement for silica done by TOPAS publishable?

Dear all, I have alpha-quartz powders and I did 3 hours XRD scan for these powders both at 30 degrees Celsius and 450 degrees Celsius (there exists no phase transformation at this temperature)....

06 July 2018 8,849 3 View

In rock engineering, what's the definition of void and what's the relationship between void and fracture?

In rock engineering, what's the definition of void and what's the relationship between void and fracture? For example, if I adopt molecular dynamics simulation to simulate the void in rocks...

02 March 2018 8,355 0 View

What's the relationship between molecular dynamics and lattice dynamics?

In order to gain the thermodynamics, elasticity, phase transitions properties, the molecular dynamics simulation of rock minerals (say crystalline mineral) can be performed and in this process,...

01 February 2018 7,506 3 View

How to generate animation movies using OVITO (scientific data visualization and analysis software for atomistic simulation models)?

How to generate animation movies using OVITO (scientific data visualization and analysis software for atomistic simulation models)? I already performed the molecular dynamics simulation of...

01 February 2018 5,092 3 View

As a new beginner, how to learn the software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) faster?

As a new beginner, how to learn the software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) faster?

31 December 2017 2,954 0 View

How to characterize the degree of saturation in molecular dynamics simulation?

The impact of degree of saturation on the mechanical and transport properties of clay are still open at microscale, I want to know how to characterize/represent the degree of saturation in...

11 December 2017 886 2 View

What does chemical perturbation means?

I read one article and it refers "clays display a significant buffer effect with regard to chemical perturbations. The thickness of the clay that is chemically perturbed by the disposal facility...

11 December 2017 9,533 1 View

Any idea/suggestion about using molecular dynamics simulation about transport and geomechanical fate of proppants?

Any idea/suggestion about using molecular dynamics simulation about transport and geomechanical fate of proppants?

11 December 2017 989 3 View

Why foam fracturing is less popular in enhanced geothermal system compared with shale gas/oil production systems?

Why foam fracturing is less popular in enhanced geothermal system compared with shale gas/oil production systems? Since foams possess high apparent viscosity which is good for suspending...

11 December 2017 1,558 3 View

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Can we block unwanted images during the x-ray prediction?

i am try to classify the x-ray images. During classification , can i block unwanted images (except x-ray image).

03 March 2021 7,100 1 View

Does anyone know to clarify these changes?

01 March 2021 1,290 2 View

In an eye with Tyndall, does each dot correspond to an individual cell?

When you observe the presence of Tyndall in an inflamed eye: Does each of the small floating dots correspond to an individual cell or to an aggregate of cells? Does a conventional slit lamp have...

27 February 2021 6,326 2 View

How to calculate the crystallinity of cellulose film?

27 February 2021 2,753 4 View

What could be the reason for not having further low chi square value (better agreement) in my refinement result?

I have tried every combination of parameter changes and after that i have a poor chi square value. I can't get it lower any further. I know there have been a lot of discussion about Rietveld...

26 February 2021 8,480 3 View

Can anyone share his experience regards Smoothing in origin?

I am working on TiO2 composite material and the results of XRD have a lot of small/junk peaks and while I apply a smooth filter in Origin then the other characteristics peaks disappear so anyone...

26 February 2021 8,183 3 View

How to replicate the well conditions of a crystal hit with 20%(w/v) isopropanol?

I had a crystal hit in a well with 0.1M HEPEs pH 7.5, 10%(w/v) PEG 4000, and 20%(w/v) isopropanol. Why is isopropanol in w/v here if it's just solvent? How do I recreate this well condition?

25 February 2021 9,761 1 View

I have need of XRD graph analysis software for phase identification. Can you please provide links for software tools which can be downloaded?

i am trying to download x'pert high score software, but can't download it. please do suggest software for phase analysis

24 February 2021 5,687 4 View

Why the CHi^2 is close to zero with a bad fitting but the Rp and Rwp are still high?

I am refining my XRD data using in FullProf program. The intensity of the modulated X-ray peaks is almost flat. I tried to adjust the peak intensities but unsuccessful. What is the reason? I guess...

23 February 2021 2,304 4 View