Partition coefficient of boron in RO membrane

Is there any literature that has reported the partition coefficient of boron (H3BO3) in the reverse osmosis (RO) membrane? The partition coefficient is the ratio of the boron concentration in the...

05 June 2017 5,898 2 View

How to get the accessible surface area from Gaussian or Spartan?

It seems that the Gaussian output provides the Cavity area only. Is it possible for using Gaussian to get accessible surface area for organic compounds? Do I need to add any keyword in the input...

02 March 2017 3,196 3 View

How to write the root line for using CCSD(T) and wPBEh methods in Gaussian 09?

I want to use CCSD(T) and wPBEh methods to calculate the thermalchemical properties of my molecules. For the CCSD(T), My root line is %nprocshared=4%nprocshared=4%mem=28GB%chk=PA2-CF-C.chk#p...

07 August 2016 6,880 2 View

How to display all the conformers searched by conformer distribution/equilibrium conformer function of Spartan?

I am trying to search the conformers of my reactants by using Spartan software. I just see one output that displays the properties and Cartesian coordinates of the molecule, but I want to see all...

04 May 2016 1,502 1 View

How to write keywords for temperature and volume in Gaussian?

How to write the keywords in the input file to obtain the molecular volume and free energy under specific temperature. Could you write the keywords (temperature and volume test) as how I should...

03 April 2016 7,184 4 View

Why can Taft number and Hammett number present the hydrogen bond formation?

Considering the original meaning of Taft number and Hammett number, why can these two numbers sometimes be used in predicting the rejection of NF or RO membranes to indicate the hydrogen bond...

31 December 2015 6,874 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

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

Dear all, I was wondering if anyone knows whether MGLtools and Autodock can run on Mac OS?

I have tried to download the 64-bit version of MGLtools however, as many times as I have downloaded and uninstall the programs, an error arises that the app needs to be updated. Thank you.

03 March 2021 5,997 2 View

I got 02 moderator values defining Johnson-Neyman significance regions. Is it an error?

Hi everyone, I am conducting research for my Master's thesis. I am using PROCESS by Johnson-Neyman to analyze my Moderator model. I test the relationship between Public Service Motivation and...

03 March 2021 2,350 2 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

Do I need to do linear regression before running mediation analysis using PROCESS MACRO by Hayes ?

I just wanted to check if I need to run a linear regression separately if I am using PROCESS MACRO to run mediation analysis. Thank you.

02 March 2021 4,359 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