Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation
Using molecular simulation techniques such as Monte Carlo (MC) and molecular dynamics (MD), we present several simulation results of thermodynamic and transport properties for primary, secondary and tertiary amines. These calculations are based on a recently proposed force field for amines that foll...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2014-09-01
|
| Series: | Oil & Gas Science and Technology |
| Online Access: | http://dx.doi.org/10.2516/ogst/2013144 |
| _version_ | 1818879549841080320 |
|---|---|
| author | Orozco Gustavo A. Nieto-Draghi Carlos Mackie Allan D. Lachet Véronique |
| author_facet | Orozco Gustavo A. Nieto-Draghi Carlos Mackie Allan D. Lachet Véronique |
| author_sort | Orozco Gustavo A. |
| collection | DOAJ |
| description | Using molecular simulation techniques such as Monte Carlo (MC) and molecular dynamics (MD), we present several simulation results of thermodynamic and transport properties for primary, secondary and tertiary amines. These calculations are based on a recently proposed force field for amines that follows the Anisotropic United Atom approach (AUA). Different amine molecules have been studied, including n-ButylAmine, di-n-ButylAmine, tri-n-ButylAmine and 1,4-ButaneDiAmine for primary, secondary, tertiary and multi-functional amines respectively. For the transport properties, we have calculated the viscosity coefficients as a function of temperature using the isothermal-isobaric (NPT) ensemble. In the case of the pure components, we have investigated different thermodynamic properties using NVT Gibbs ensemble simulations such as liquid-vapor phase equilibrium diagrams, vaporization enthalpies, vapor pressures, normal boiling points, critical temperatures and critical densities. We have also calculated the excess enthalpies for water-n-ButylAmine and n-heptane-n-ButylAmine mixtures using Monte Carlo simulations in the NPT ensemble. In addition, we present the calculation of liquid-vapor surface tensions of n-ButylAmine using a two-phase NVT simulation as well as the radial distribution functions. Finally, we have investigated the physical Henry constants of nitrous oxide (N2O) and nitrogen (N2) in an aqueous solutions of n-ButylAmine. In general, we found a good agreement between the available experimental information and our simulation results for all the studied properties, ratifying the predictive capability of the AUA force field for amines. |
| first_indexed | 2024-12-19T14:31:51Z |
| format | Article |
| id | doaj.art-95fcc1a3e034429ea1052b33f3012fcf |
| institution | Directory Open Access Journal |
| issn | 1294-4475 1953-8189 |
| language | English |
| last_indexed | 2024-12-19T14:31:51Z |
| publishDate | 2014-09-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | Oil & Gas Science and Technology |
| spelling | doaj.art-95fcc1a3e034429ea1052b33f3012fcf2022-12-21T20:17:25ZengEDP SciencesOil & Gas Science and Technology1294-44751953-81892014-09-0169583384910.2516/ogst/2013144ogst120238Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular SimulationOrozco Gustavo A.Nieto-Draghi CarlosMackie Allan D.Lachet VéroniqueUsing molecular simulation techniques such as Monte Carlo (MC) and molecular dynamics (MD), we present several simulation results of thermodynamic and transport properties for primary, secondary and tertiary amines. These calculations are based on a recently proposed force field for amines that follows the Anisotropic United Atom approach (AUA). Different amine molecules have been studied, including n-ButylAmine, di-n-ButylAmine, tri-n-ButylAmine and 1,4-ButaneDiAmine for primary, secondary, tertiary and multi-functional amines respectively. For the transport properties, we have calculated the viscosity coefficients as a function of temperature using the isothermal-isobaric (NPT) ensemble. In the case of the pure components, we have investigated different thermodynamic properties using NVT Gibbs ensemble simulations such as liquid-vapor phase equilibrium diagrams, vaporization enthalpies, vapor pressures, normal boiling points, critical temperatures and critical densities. We have also calculated the excess enthalpies for water-n-ButylAmine and n-heptane-n-ButylAmine mixtures using Monte Carlo simulations in the NPT ensemble. In addition, we present the calculation of liquid-vapor surface tensions of n-ButylAmine using a two-phase NVT simulation as well as the radial distribution functions. Finally, we have investigated the physical Henry constants of nitrous oxide (N2O) and nitrogen (N2) in an aqueous solutions of n-ButylAmine. In general, we found a good agreement between the available experimental information and our simulation results for all the studied properties, ratifying the predictive capability of the AUA force field for amines.http://dx.doi.org/10.2516/ogst/2013144 |
| spellingShingle | Orozco Gustavo A. Nieto-Draghi Carlos Mackie Allan D. Lachet Véronique Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation Oil & Gas Science and Technology |
| title | Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation |
| title_full | Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation |
| title_fullStr | Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation |
| title_full_unstemmed | Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation |
| title_short | Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation |
| title_sort | equilibrium and transport properties of primary secondary and tertiary amines by molecular simulation |
| url | http://dx.doi.org/10.2516/ogst/2013144 |
| work_keys_str_mv | AT orozcogustavoa equilibriumandtransportpropertiesofprimarysecondaryandtertiaryaminesbymolecularsimulation AT nietodraghicarlos equilibriumandtransportpropertiesofprimarysecondaryandtertiaryaminesbymolecularsimulation AT mackiealland equilibriumandtransportpropertiesofprimarysecondaryandtertiaryaminesbymolecularsimulation AT lachetveronique equilibriumandtransportpropertiesofprimarysecondaryandtertiaryaminesbymolecularsimulation |