Sajjad Ahmadigoltapeh

1. Gutterød ES, Øien-Ødegaard S, Bossers K, Nieuwelink AE, Manzoli M, Braglia L, Lazzarini A, Borfecchia E, Ahmadigoltapeh S, Bouchevreau B, Lønstad-Bleken BT. CO2 Hydrogenation over Pt-Containing UiO-67 Zr-MOFs The Base Case. Industrial & Engineering Chemistry Research. 2017 Nov 15;56(45):13206-18.https://doi.org/10.1021/acs.iecr.7b01457
2. Ahmadigoltapeh S, Halimejani HZ. Study of the countercurrent–concurrent gas–liquid flow configuration impact on ethylene hydrogenation within structured catalyst bed: Experiment and modeling. Journal of the Taiwan Institute of Chemical Engineers. 2017 Jun 1;75:29-42. https://doi.org/10.1016/j.jtice.2017.03.033
3. Ahmadigoltapeh S, Mehranbod N. Effect of the flow pattern on catalytic reaction of propylene hydrogenation through structured catalyst bed: Mathematical modeling and experiment observations. Journal of Natural Gas Science and Engineering. 2017 Feb 1;38:566-81.https://doi.org/10.1016/j.jngse.2017.01.013
4. Ahmadigoltapeh S, Mehranbod N, Halimejani HZ. Propylene hydrogenation through structured and conventional catalyst beds: Experiment and modeling. Journal of Natural Gas Science and Engineering. 2015 Nov 1;27:822-30.https://doi.org/10.1016/j.jngse.2015.09.030

• Ahmadigoltapeh, Sajjad; Rahman, Md Jamilur; Mondol, Nazmul Haque & Hellevang, Helge (2022). Artificial Neural Network-Based Caprock Structural Reliability Analysis for CO2 Injection Site—An Example from Northern North Sea. Energies. ISSN 1996-1073. 15(9). doi: 10.3390/en15093365. Fulltekst i vitenarkiv
• Ahmadigoltapeh, Sajjad; Abdolahi, Saeed; Jahren, Jens; Miri, Rohaldin & Hellevang, Helge (2022). Drivers of Low Salinity Effect in Carbonate Reservoirs Using Molecular Dynamic Simulation. Journal of Molecular Liquids. ISSN 0167-7322. 360. doi: 10.1016/j.molliq.2022.119490. Fulltekst i vitenarkiv
• Ahmadigoltapeh, Sajjad; Miri, Rohaldin; Aagaard, Per & Hellevang, Helge (2021). Extension of SAFT equation of state for fluids confined in nano-pores of sedimentary rocks using molecular dynamic simulation. Journal of Molecular Liquids. ISSN 0167-7322. 348. doi: 10.1016/j.molliq.2021.118045. Fulltekst i vitenarkiv Vis sammendrag

  Confined fluids in nano-mineral pores show notably different thermodynamic behavior compared with those of the same fluid in bulk. We have extended an equation of state (EoS) inspired by statistical association fluid theory (SAFT) to incorporate the fluid-mineral effect into the pure fluid properties confined in the nanopore. The established EoS is coupled with a Helmholtz free energy contribution which is a function of confinement characteristics: the potential of fluid-mineral interaction, bulk-like density and CF. The novel fitting parameter CF relies on the local properties of confined fluid and measures the density fraction within the layering and bulk-like zones, i.e., . The first-principle molecular dynamics (MD) simulation was utilized to estimate the confinement parameters. At T = 300 K, 350 K, 400 K, and 450 K, the NVT ensemble was applied to simulate slit-pore calcite with a continuous and homogeneous surface in contact with water, with pore widths ranging from 1.5 nm to 5 nm. After running each NVT ensemble for 6 ns, the energy and density of confined water were analyzed, and a deviation was discovered with different behavior from what had previously been reported. Coupling CF parameter with proposed EoS improves the absolute relative errors (ARE) at low temperatures up about 50%, leading to a good agreement between modified SAFT EoS and MD results. The methodology described here may be extended to include a mixture of associating fluids such as those found in oil composition and implemented in all SAFT versions.

• Ahmadigoltapeh, Sajjad; Abdolahi, Saeed; Miri, Rohaldin & Hellevang, Helge (2021). Extension of PC-SAFT equation of state to include mineral surface effect in fluid properties using molecular dynamic simulation. Sustainable Energy Technologies and Assessments. ISSN 2213-1388. 48. doi: 10.1016/j.seta.2021.101624. Fulltekst i vitenarkiv Vis sammendrag

  In the vicinity of fluid-mineral interfaces a transition zone exist in which the order and packing of the molecules differ from that of the bulk phase where the distribution of intermolecular forces exhibit a more homogenous form. To develop an understanding of the thermodynamic properties in the fluid-mineral interface molecular dynamic (MD) simulation was conducted for the water-calcite system. To predict the water properties near the calcite wall, we have defined a contribution for Helmholtz energy extended from PC-SAFT equation of state (EOS). The new energy contribution depends on the confinement parameters i.e. potential of fluid-wall interaction, confinement degree, bulk density, and fraction of confined molecules estimated by MD simulation. The outcomes of MD simulation exhibit the layering transition of water on the water-calcite interface. In addition, MD simulation confirm the energy deviation within the layering transition zone, where the calcite adsorbs the water molecules. In this approach, the modified PC-SAFT showed a good agreement with MD observations. The results of this study can contribute to a better understanding of fluid behavior at the fluid-mineral interface. In addition, this technique is a valuable tool that can be used to estimate solubility limits in multicomponent fluid processing and pipeline transport.

• Gutterød, Emil Sebastian; Øien-Ødegaard, Sigurd; Bossers, Koen; Nieuwelink, Anne-Eva; Manzoli, Maela & Braglia, Luca [Vis alle 17 forfattere av denne artikkelen] (2017). CO2 Hydrogenation over Pt-Containing UiO-67 Zr-MOFs—The Base Case. Industrial & Engineering Chemistry Research. ISSN 0888-5885. 56(45), s. 13206–13218. doi: 10.1021/acs.iecr.7b01457. Vis sammendrag

  CO2 hydrogenation was carried out over Pt-containing UiO-67 Zr-MOFs at T = 220−280 °C and ambient pressure, with H2/ CO2 = 0.2−9 and contact times, τ = 0.004−0.01 gcat·min·mL−1 . The catalysts were characterized by XRD, N2 adsorption, FESEM, TEM and HRTEM, Pt L3-edge XANES and EXAFS, dissolution-NMR, CO chemisorption, IR spectroscopy, and TGA. A positive correlation was observed between the degree of Pt reduction and CO2 conversion. Contact time variation experiments showed that CO is a primary product of reaction, while CH4 is a secondary product. Testing of catalyst crystals with 0.15 and 2.0 μm crystal size, respectively, revealed no influence of diffusion on the reaction rate. Comparison to a conventional Pt/SiO2 catalyst showed very similar activation energy, with Eapp = 50 ± 3 kJ· mol−1 . However, the turnover frequency over Pt/SiO2 was significantly lower, and Pt/SiO2 did not yield methane as a product. The Pt-containing UiO-67 Zr-MOF catalyst showed stable activity during 60 h of testing.

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• Ahmadigoltapeh, Sajjad; Miri, Rohaldin; Aagaard, Per & Hellevang, Helge (2022). Corrigendum to “Extension of SAFT equation of state for fluids confined in nano-pores of sedimentary rocks using molecular dynamic simulation” [J. Mol. Liquids (348) (2022) 118045] (Journal of Molecular Liquids (2022) 348, (S0167732221027707), (10.1016/j.molliq.2021.118045)). Journal of Molecular Liquids. ISSN 0167-7322. 367. doi: 10.1016/j.molliq.2022.120440.
• Ahmadigoltapeh, Sajjad; Abdolahi, Saeed; Miri, Rohaldin & Hellevang, Helge (2021). Extension of SAFT equation of state to include calcite wall effect in water properties within water-calcite interface using molecular dynamic simulations.

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