Is it justified to compare the free energy change of two reactions and conclude one is more favourable than the other?

Suppose we consider the binding of a ligand L to a metal M, M+L=ML and M+2L=ML2 . We compute the Gibbs free energy change for two reaction using DFT. But can we compare this two free energies to...

12 January 2021 5,893 4 View

How can i obtain electric displacement field in Piezoelectric bonded joint using Abaqus?

Mathematically, electric displacement is a vector quantity defined as {D}=([e]{E}+{P}), where {E} is local electric field, {P} is Polarization per unit volume and [e] is the third order tensor...

20 August 2020 4,789 1 View

How to calculate van der Waals radius theoretically?

I am trying to calculate van der Waals radius for silver atoms and ions. Could anyone explain the steps required to perform accurate calculations.

03 August 2020 2,574 3 View

How to align large plasmids (20Kb+) in Mac Vector?

I was trying to align 3 plasmids each around 20Kb in Mac Vector. I used the "Align to ref." tab followed by adding the sequences and then aligned them. However only a portion of each sequence is...

03 February 2020 2,635 1 View

How to do overlap PCR?

Hi I am trying to join two linear 1.2 kb fragments with overlaps. I read a protocol which says at least 1/2 of the PCR mix has to be the equimolar concentrations of the fragment. Why is so much...

30 May 2019 9,234 2 View

Is it possible to choose a site for setting a well using only remote sensing techniques and data ?

If I have only Microwave and Optical remotely sensed data, is it possible to choose the site for availability of ground water for set a pump or well so that it will reduce the chances of fail...

05 December 2018 3,372 13 View

How to create checkpoint file in molecular dynamics simulation?

Basically I want to save coordinates and momentum of atoms after n time step so that I can restart my calculation in case of an error or exceeding wall time. My MD code is in Fortran.

19 June 2018 8,262 5 View

What are the different approaches for seperate few layer graphene from graphite?

31 August 2017 1,378 4 View

Availability of Sugarcane yellow leaf virus antibody/antiserum from any private firm?

Dear all...is there any information regarding availability of Sugarcane yellow leaf virus antibody/antiserum. previously i use to procure from AC, Diagnostics, USA but now they have discontinued...

24 January 2017 4,333 3 View

Can we solve electrochemical field equations in comsol for electrochemical cell modelling?

required for ec cell modelling

03 June 2016 7,198 2 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

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

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

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

What is the characteristic length to determine the Reynolds number for the scattered turbulent fluid flow?

Dear all, I just saw this example in FB on the difference between laminar flow and turbulent flow. The flow from a pipe hits the sink and scattered. The flow from the pipe is characterized as...

02 March 2021 1,999 5 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View