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  • 1.
    Ahlström, Peter
    et al.
    University of Borås, School of Engineering.
    Aim, Karel
    Dohrn, Ralf
    Elliott, J. Richard
    Jackson, George
    Jaubert, Jean-Noel
    Rebello de A. Macedo, Maria Eugénia
    Pokki, Juha-Pekka
    Reczey, Kati
    Victorov, Alexey
    Fele Zilnik, Ljudmila
    Economou, Ioannis
    A Survey of Thermodynamics and Transport Properties in Chemical Engineering Education in Europe and the USA2008In: Proceedings of the 100th Annual Meeting of the American Institute for Chemical Engineering, 2008Conference paper (Refereed)
  • 2.
    Ahlström, Peter
    et al.
    University of Borås, School of Engineering.
    Moodley, Suren
    University of Borås, School of Engineering.
    Bolton, Kim
    University of Borås, School of Engineering.
    Ramjugernath, D.
    University of Borås, School of Engineering.
    Computer Simulations of Vapor-Liquid-Liquid Equilibria Involving Hydrocarbons and Water2008In: Proceedings of the 100th Annual Meeting of the American Institute for Chemical Engineering, 2008, CHPC National Meeting, Durban, South Africa, December 9-10, 2008, AlChe Annual Meeting, Philadelphia, November 15-21, 2008, 2008Conference paper (Other academic)
  • 3.
    Arja, Mina
    et al.
    University of Borås, Faculty of Textiles, Engineering and Business.
    Akbar Mirzaei, Ali
    University of Sistan and Baluchestan, Zahedan 98135-674, Iran.
    Mahmood Davarpanah, Abdol
    University of Sistan and Baluchestan, Zahedan 98135-674, Iran.
    Masoud Barakati, Seyed
    University of Sistan and Baluchestan, Zahedan 98135-674, Iran.
    Mohsenzadeh, Abas
    University of Borås, Faculty of Textiles, Engineering and Business.
    Atashi, Hossein
    University of Sistan and Baluchestan, Zahedan 98135-674, Iran.
    Bolton, Kim
    University of Borås, Faculty of Textiles, Engineering and Business.
    DFT studies of hydrocarbon combustion on metal surfaces2018In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 24, p. 47-Article in journal (Refereed)
  • 4.
    Bolton, Kim
    et al.
    University of Borås, Faculty of Textiles, Engineering and Business.
    De Mena, Barbara
    ttz Bremerhaven.
    Schories, Gerhard
    ttz Bremerhaven.
    Sustainable Management of Solid Waste2016In: Resource Recovery to approach zero municipal wastes / [ed] M. J. Taherzadeh and T. Richards, CRC Press, 2016, p. 23-41Chapter in book (Refereed)
  • 5.
    Johansson, Erik
    University of Borås, School of Engineering.
    Simulations of water clustering in vapour, hydrocarbons and polymers2007Doctoral thesis, monograph (Other academic)
    Abstract [en]

    It is commonly known that water plays a crucial role in many natural and industrial processes. One of these processes is the formation of water trees, and the subsequent breakdown of polyethylene used for high voltage cable insulation purposes. It has been shown that the mechanism for water molecules diffusing through amorphous polyethylene includes the formation of small water clusters. Gibbs Ensemble Monte Carlo molecular simulations has been performed to study the clustering of vapour phase water under vapour - liquid equilibrium conditions at temperatures ranging from 300 K to 600 K. The increase in vapour density with increasing temperature leads to a radical increase in the fraction of molecules belonging to clusters with two or more water molecules. It is also seen that the size of the clusters increases with temperature. The topologies of the smaller clusters, up to pentamers, have also been studied. A structural transition is observed from a large percentage with cyclic topology, which is the minimum energy configuration, at lower temperatures to predominantly linear clusters, favoured by entropic effects, at higher temperatures. Similar water properties have been obseved in simulations where the vapour phase has been replaced with a hydrocarbon rich phase ( n-alkanes and polyethylene ). Application of an external electric field to the polymer system reduces the water solubility and affects the water structure. A dramatic increase in water solubility in the hydrocarbon phase is observed when two oppositely charged ions are introduced in the hydrocarbon. The structure of the water have changed from several small clusters to a single large cluster with a rod-like shape. The cluster is extremely stable during the simulation. Application of an external electric field may enhance or reduce the effect of the ions depending on the direction of the field. Based on these observations is an alternative mechanism for water tree propagation proposed.

  • 6.
    Johansson, Erik
    et al.
    University of Borås, School of Engineering.
    Bolton, Kim
    University of Borås, School of Engineering.
    Ahlström, Peter
    University of Borås, School of Engineering.
    On Polyethylene Cable Failure, Electric Fields, Water Clusters and Ions2008In: Proceedings of the 100th Annual Meeting of the American Institute for Chemical Engineering, 2008Conference paper (Refereed)
  • 7.
    Mohsenzadeh, Abas
    et al.
    University of Borås, School of Engineering.
    Bolton, Kim
    University of Borås, School of Engineering.
    Richards, Tobias
    University of Borås, School of Engineering.
    Oxidation and dissociation of formyl on Ni(111), Ni(110) and Ni(100) surfaces: A comparative density functional theory study2014Conference paper (Refereed)
    Abstract [en]

    Formyl (CHO) is an important adsorbate and a key intermediate in industrial processes such as water gas shift (WGS), Fischer Tropsch synthesis (FTS) and catalytic hydrocarbon combustion reactions. Density functional theory (DFT) with the PBE functional was used to calculate the adsorption, reaction and activation energies of formyl oxidation and dissociation on Ni(111), Ni(110) and Ni(100) surfaces. The results show that these energies are sensitive to the surface structure. The dissociation barrier for CHO → CH + O (FTS process) is higher than that for CHO → CO + H (catalytic combustion) on all three surfaces. This means that the dissociation to CO and H is kinetically favored. The dissociation reaction rate decreases in the order Ni(110) > Ni(111) > Ni(100) for both dissociation reactions. The formation of formate (CHO + O → HCOO), which is included in one of the pathways for the WGS reaction, has lowest activation energy on the Ni(111) surface, and the energy increases in the order Ni(111) < Ni(110) < Ni(100). However, the reaction rate at 463 K, which is a typical temperature for industrial processes that involve these reactions, is at least five orders of magnitude higher for the CHO → CO + H reaction than for the other two reactions, irrespective of the crystallographic structure of the Ni surface. This means that Ni surfaces studied here are better catalysts for this reaction. The results also show that the WGS reaction on a Ni catalyst does not primarily occur via the formate pathway.

  • 8.
    Mohsenzadeh, Abas
    et al.
    University of Borås, School of Engineering.
    Börjesson, Anders
    Wang, Jeng-Han
    Richards, Tobias
    University of Borås, School of Engineering.
    Bolton, Kim
    University of Borås, School of Engineering.
    The Effect of Carbon Monoxide Co-Adsorption on Ni-Catalysed Water Dissociation2013In: International Journal of Molecular Sciences, ISSN 1422-0067, E-ISSN 1422-0067, Vol. 14, no 12, p. 23301-23314Article in journal (Refereed)
    Abstract [en]

    The effect of carbon monoxide (CO) co-adsorption on the dissociation of water on the Ni(111) surface has been studied using density functional theory. The structures of the adsorbed water molecule and of the transition state are changed by the presence of the CO molecule. The water O–H bond that is closest to the CO is lengthened compared to the structure in the absence of the CO, and the breaking O–H bond in the transition state structure has a larger imaginary frequency in the presence of CO. In addition, the distances between the Ni surface and H2O reactant and OH and H products decrease in the presence of the CO. The changes in structures and vibrational frequencies lead to a reaction energy that is 0.17 eV less exothermic in the presence of the CO, and an activation barrier that is 0.12 eV larger in the presence of the CO. At 463 K the water dissociation rate constant is an order of magnitude smaller in the presence of the CO. This reveals that far fewer water molecules will dissociate in the presence of CO under reaction conditions that are typical for the water-gas-shift reaction.

  • 9.
    Mohsenzadeh, Abas
    et al.
    University of Borås, School of Engineering.
    Richards, Tobias
    University of Borås, School of Engineering.
    Bolton, Kim
    University of Borås, School of Engineering.
    Hydrocarbon combustion and synthesis on Ni(111), Ni(110) and Ni(100) surfaces: A comparative density functional theory study2014Conference paper (Other academic)
    Abstract [en]

    Combustion and synthesis of hydrocarbons may occur directly (CH → C + H and CO → C + O) via a formyl intermediate (CH + O → CHO followed by CHO → CO + H and CO + H → CHO followed by CHO → CH + O) . The activation and reaction energies of these reactions on the Ni(111), Ni(110) and Ni(100) surfaces were investigated using density functional theory (DFT). Calculations show that the barriers are sensitive to the surface structure. The barrier for CH dissociation (catalytic hydrocarbon combustion) is lower than that of for its oxidation reaction (CH + O → CHO) on the Ni(110) and Ni(100) surfaces. In contrast, the barrier for oxidation is lower than that for dissociation on the Ni(111) surface. This means CH will preferably dissociate on the Ni(110) and Ni(100) surfaces, but not on the Ni(111) surface. The barrier for dissociation increases in the order Ni(110) < Ni(100) < Ni(111). The barrier of CHO dissociation to CO and H is almost the same on the Ni(111) and Ni(110) surfaces and it is lower compared to the Ni(100) surface. The energy barrier for carbon monoxide dissociation (catalytic hydrocarbon synthesis) is higher than that of for its hydrogenation reaction on all three surfaces. This means that the hydrogenation to CHO favored over the nickel surfaces studied here. The barrier for both reactions increases in the order Ni(110) < Ni(100) < Ni(111). Formyl dissociation to CH + O barrier is the lowest on the Ni(110) surface and follows the order Ni(100) > Ni(111) > Ni(110). Our DFT results show that the Ni(110) surface has a larger catalytic activity compared to the other surfaces, and that Ni is a better catalyst for hydrocarbon combustion than synthesis.

  • 10. Moodley, S.
    et al.
    Johansson, E.
    Bolton, K.
    University of Borås, School of Engineering.
    Ramjugernath, D.
    Phase-dependent energy cross-parameters in a monatomic binary fluid system2012In: Molecular Simulation, ISSN 0892-7022, E-ISSN 1029-0435, Vol. 38, no 10, p. 838-849Article in journal (Refereed)
  • 11.
    Nierstrasz, Vincent
    University of Borås, Swedish School of Textiles.
    Functions and Smartness in Textiles2014Conference paper (Other academic)
  • 12.
    Nierstrasz, Vincent
    University of Borås, Swedish School of Textiles.
    Textile materials technology at the Swedish School of Textiles2014Conference paper (Other academic)
  • 13.
    Seipel, Sina
    et al.
    University of Borås, Swedish School of Textiles.
    Yu, Junchun
    University of Borås, Swedish School of Textiles.
    Nierstrasz, Vincent
    University of Borås, Swedish School of Textiles.
    Development of a Textile UV-Sensor2014Conference paper (Other academic)
1 - 13 of 13
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