Hexagonally CNT packed?

Dear all, Does anybody simulate the hexagonally packed CNT with lammps? I want to study about water permeation through these membrane. please introduce me some papers. thanks

04 May 2019 8,502 6 View

Hydrodynamic equation for pipes junction?

Dear all, I want to know about the hydrodynamic equations for junction of pipes with non-uniform cross section. how about the Hagen-poisueille equation for these type of junctions? how could...

04 May 2019 5,741 6 View

Surface roughness in tubes?

Dear all, I want to know about defining surface roughness in tubes. I connect two tubes with different radius, for example have one smaller tube between two parts of larger tube and then increase...

02 March 2019 8,650 1 View

Problem with fix/chunk and bin/cylinder for plotting radial velocity profile?

Dear all, I want to have the velocity profile in the radial direction. I use compute chunk/atom bin/cylinder and fix chunk. but in the output , it gives me the wrong bins for radius and so zero...

10 November 2018 3,187 0 View

How to create a pore in a BN sheet?

Dear users, I simulate a boron nitride sheet and want to create a pore in this sheet. my problem is that when i create such a pore, the script gives me the error about the net charge. because...

09 October 2016 2,827 4 View

Simulating SiCNT OR BNNT?

Dear users; I want to simulate SiCNT or BNNT, but I have some problems! could anybody help me? is there a script or program or software that simulate this nanotubes before? please itroduce me...

04 May 2016 3,270 2 View

How to choose the appropriate correlation parameters for calculating auto correlation function in LAMMPS?

01 February 2016 5,891 4 View

How to put water molecules with the constant density in a carbon nanotube?

Dear all, I want to calculate the density of water in cnt at 300 K and 1 atm (cnt connected to the two reservoirs of water). then as in the papers said i want to simulate a single cnt and filled...

01 February 2016 5,720 1 View

How can I calculate the Liquid/Solid friction coefficient in lammps?

Dear all, I want to calculate friction coefficient of water in cnt using Green-Kubo relation. it uses the friction force autocorrelation function, but i don't know how to define force for it....

11 December 2015 5,851 3 View

Has anyone worked on predicting the friction coefficient of water in carbon nanotubes using LAMMPS?

11 December 2015 3,501 2 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

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 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