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

How to calculate the thermal expansion coefficient of each mineral in a mineral mixture using TOPAS software?

I want to get the thermal expansion coefficient of each mineral in a rock using high-tempearture X-ray diffraction (XRD); how can we achieve that using TOPAS software, since there will be peak...

04 May 2018 6,134 0 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

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View

Can we distinguish the type of free fluid inside the pelvic and abdominal cavities whether blood or serous fluid using the ultrasound?

during ultrasound examination of acute abdomen, sometimes we see free fluid , can we know the type of fluid ,whether blood or not , using ultrasound only? if yes , what are the sonographic...

01 March 2021 7,476 4 View

What is the difference between genotype and haplotype data in the ped format?

Hi everybody In the ped format for genotype, alleles of any SNP are represented by two columns (one for each allele, separated by a space). Is a column sufficient for the haplotype to...

27 February 2021 1,965 1 View

How to calculate Ligand-active site distance in a ligand-protein complex from MD simulation?

I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...

27 February 2021 4,703 1 View