Potential Model

[Back]
In MXDORTO/TRICL system, BMH-EXP type potential model is available[Sakuma & Kawamura(2011);Noritake+(2012) ]. However, the potential model are somewhat confusing because of its input file.
Sometimes I see the similar mistakes in other potential model when I'm implementing the model...
We must write papers more carefully...


Correct Parameters for Noritake+(2012) are
qa(angst)b(angst)c(kJ1/2angst3/mol1/2)
Si*10.997590.083000.00000
O*11.818190.1539056.06297
Na1.000001.395000.1150020.46094
PairD1(kJ/mol)Beta1(1/angst)D2(kJ/mol)Beta2(kJ/mol)
Si-O27983745.9636-4409854.5514
3-bodyf(fJ)theta0(degree)rm(angst)gr(angst)
Si-O-Si0.0006147.01.7016.80
*1Charges q for NaxSiyOz are determind to satisfy
1) qSiqO = -2.5
2) xqNa + yqSi + zqO = 0
3) qO < 0
4) - 2.0qO = qSi
*3-4) are missing in my paper.
Correct Parameters for Noritake+(2015) are
qa(angst)b(angst)c(kJ1/2angst3/mol1/2)
Si2.100000.987000.083000.00000
O-1.262501.868000.1510056.06297
Ca2.000001.494000.0940012.27656
Al1.950001.089000.088000.00000
PairD1(kJ/mol)Beta1(1/angst)D2(kJ/mol)Beta2(kJ/mol)
Si-O205953.665.0000-13734.432.2400
Al-O151535.015.0000-8146.052.2400
3-bodyf(fJ)theta0(degree)rm(angst)gr(angst)
Si-O-Si0.000061120.01.7716.80
*Same with Sakuma & Kawamura(2011)

Why these mistakes occur ? That's simple, most of potential in MXDORTO uses kJ/mol, but BMH-EXP type uses kcal/mol in input files....
My 2012's paper is published in 2012 but potential parameters were determined in maybe 2010. Anyway, sorry for incovinience, if you try my potential model
If you need other information (about cutoff, detail of long-range correction), please feel free to contact me.