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  2. Amine value - Wikipedia

    en.wikipedia.org/wiki/Amine_value

    It is the number of Nitrogens x 56.1 (Mwt of KOH) x 1000 (convert to milligrams) divided by molecular mass of the amine functional compound. So using Tetraethylenepentamine (TEPA) as an example: Mwt = 189, number of nitrogen atoms = 5 So 5 x 1000 x 56.1/189 = 1484. So the Amine Value of TEPA = 1484

  3. Comparison of software for molecular mechanics modeling

    en.wikipedia.org/wiki/Comparison_of_software_for...

    Free open source: ms-2.de: OpenMM: No No Yes Yes Yes Yes No Yes Yes High Performance MD, highly flexible, Python scriptable Free open source MIT: OpenMM: Orac: No No Yes Yes No Yes No Yes No Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level Free open source: Orac download page ...

  4. Mixing ratio - Wikipedia

    en.wikipedia.org/wiki/Mixing_Ratio

    In atmospheric chemistry, mixing ratio usually refers to the mole ratio r i, which is defined as the amount of a constituent n i divided by the total amount of all other constituents in a mixture: r i = n i n t o t − n i {\displaystyle r_{i}={\frac {n_{i}}{n_{\mathrm {tot} }-n_{i}}}}

  5. Stoichiometry - Wikipedia

    en.wikipedia.org/wiki/Stoichiometry

    For gases, the volume ratio is ideally the same by the ideal gas law, but the mass ratio of a single reaction has to be calculated from the molecular masses of the reactants and products. In practice, because of the existence of isotopes, molar masses are used instead in calculating the mass ratio.

  6. Avogadro (software) - Wikipedia

    en.wikipedia.org/wiki/Avogadro_(software)

    Space-filling model of loratadine created using Avogadro.. Molecule builder-editor for Windows, Linux, Unix, and macOS.; All source code is licensed under the GNU General Public License (GPL) version 2.

  7. JME Molecule Editor - Wikipedia

    en.wikipedia.org/wiki/JME_Molecule_Editor

    The editor can generate Daylight simplified molecular-input line-entry system (SMILES) or MDL Molfiles of the created structures. The JME Editor was written by Peter Ertl while at Comenius University in Bratislava, and then at Ciba-Geigy, later merged with Sandoz Laboratories, to form Novartis International AG, in Basel , Switzerland.

  8. Atomic ratio - Wikipedia

    en.wikipedia.org/wiki/Atomic_ratio

    The atomic ratio is a measure of the ratio of atoms of one kind (i) to another kind (j). A closely related concept is the atomic percent (or at.%), which gives the percentage of one kind of atom relative to the total number of atoms. [1] The molecular equivalents of these concepts are the molar fraction, or molar percent.

  9. Molecular mass - Wikipedia

    en.wikipedia.org/wiki/Molecular_mass

    The derived quantity relative molecular mass is the unitless ratio of the mass of a molecule to the atomic mass constant (which is equal to one dalton). [ 2 ] The molecular mass and relative molecular mass are distinct from but related to the molar mass .