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Table 1 Lennard-Jones parameters from Smith and Dang, 199414

From: Ion association in concentrated NaCl brines from ambient to supercritical conditions: results from classical molecular dynamics simulations

 

ε/KJ mol-1

σ/Å

q/e

Na +

0.54431

2.350

1.0000

Cl-

0.4187

4.400

-1.0000

O

0.6500

3.166

-0.8476

H

0.0000

0.000

0.4238

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Geochemical Transactions

ISSN: 1467-4866

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