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  • 1.
    Ahlström, Peter
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Aim, Karel
    Dohrn, Ralf
    Elliott, J Richard
    Jackson, George
    Jaubert, Jean Noël
    Rebello de A. Macedo, Maria Eugénia
    Pokki, Juha-Pekka
    Reczey, Kati
    Victorov, Alexey
    Fele Zilnik, Ljudmila
    Economou, Ioannis
    A Survey of the Role of Thermodynamics and Transport Properties in ChE University Education in Europe and the USA2010Ingår i: Chemical Engineering Education, ISSN 0009-2479, Vol. 44, nr 1, s. 35-43Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Thermodynamics and Transport Properties (TTP) is a central subject in the majority of chemical engineering curricula worldwide and it is thus of interest to know how it is taught today in various countries if chemical engineering education is to be improved. A survey of graduate thermodynamics education in the USA was performed a few years ago by Visco et al. [1] but as far as we know no systematic study of the undergraduate thermodynamics education has been performed, at least in recent years. In the present study, a survey about TTP education in Europe and the USA is presented. Results were obtained from nearly twenty different European countries and the USA and in total answers from about 150 universities were used for this study. The study is performed under the auspices of the Working Party of Thermodynamics and Transport Properties of the European Federation of Chemical Engineering. The survey was performed using a web based surveying system for which invitations were sent out to the universities by local representatives who were responsible for one or more countries each. Of the universities that answered more than 70 % offer BSc education 65 % offer MSc education and 55 % offer PhD education. Most universities offer at least two courses of thermodynamics. The following discussion is mainly based on the first two (undergraduate) courses reported. Half of these are taught to chemical engineers exclusively whereas the rest are taught with other branches of engineering, mainly mechanical and / or process engineering. In general two sets of course lengths were observed, corresponding either to a full semester of full time studies or to quarter of a semester. Most courses are centered around lectures and exercise classes with little or no laboratory work whereas home assignments are given in the vast majority (70-80 %) of the courses. The first course is mainly centered around the first and second law of thermodynamics whereas the second course is frequently more concentrated on phase equilibria. Both of these courses are mainly comprising of classical thermodynamics whereas the molecular interpretation often is touched upon. An analysis of the differences between thermodynamics education in Europe and the USA in presently being undertaken and results from this will also be presented. An investigation of the use of thermodynamics within industry is also on-going within the Working Party and results will be reported in the near future. [1] S.K.Dube, D.P. Visco, Chem. Eng. Ed., 2005, 258-263.

  • 2.
    Ahlström, Peter
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    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 USA2008Ingår i: Proceedings of the 100th Annual Meeting of the American Institute for Chemical Engineering, 2008Konferensbidrag (Refereegranskat)
  • 3.
    Ahlström, Peter
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Gebäck, Tobias
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Johansson, Erik
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Water absorption in polymers2010Konferensbidrag (Övrigt vetenskapligt)
    Abstract [en]

    In this work two different examples of water absorbtion in polymers are studied by Monte Carlo simulations. Both of them are of large technical and commercial impotance. The first example is the water absorption in polyethylene cables where the water absorption plays a crucial role in the degradation of the cable insulation and thus should be as low as possible. The second example is bio-based superabsorbents made from denatured protein where water absorption capability is the prime desired property. Methods Gibbs Ensemble Monte Carlo simulations [1] were used to study the hydration of polymers. All simulations are performed with two boxes, one of which is filled with water at the start of the simulation, whereas the other contains polymer molecules and possible ions. The polymer molecules are not allowed to swap boxes whereas the water molecules are allowed to do so thus constituting an osmotic Gibbs ensemble [2]. For the polyethylene a connectivity-altering algorithm was used whereas the protein molecules were simulated using a side-chain regrowth model in addition to traditional Monte Carlo moves. For the polyethylene, the TraPPE [3] force field was used and the protein molecules, the Amber force field [4] was used. Water was modelled using simple point charge models [5]. Electrostatic interactions are treated using Ewald summation methods. The protein molecules were of different amino acid compositions and in different conformations, e.g., β-turns and random coils obtained using the amorphous cell method[6]. Studies were made with different degrees of charging on, e.g., lysine side chains mimicking different ionization states. Results The studies of polyethylene revealed the importance of ions left from the polymerisation catalyst for the absorbtion of water and the concomitant degradation of polyethylene cable insulation. Also the absorption properties of the protein molecules is strongly related to the presence of charged groups and fully charged protein molecules absorb large amounts of water. However, neither native nor denatured protein molecules show superabsorbing properties (i.e. absorbing hundreds of times their own mass) as they show in experimental studies and the reasons for this discrepancy will be discussed. References 1. A.Z. Panagiotopoulos, Mol. Phys. 61, 813 (1987). 2. E. Johansson, K. Bolton, D.N. Theodorou, P. Ahlström, J. Chem. Phys., 126, 224902 (2007). 3. M.G. Martin, and J.I. Siepmann, J. Phys. Chem. B, 103, 4508-4517 (1999). 4. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz Jr, D.M. Ferguson, D.C. Spellmeyer, T. Fox, J.W. Caldwell, P.A. Kollman (1995). J. Am. Chem. Soc. 117, 5179–5197. 5. H. J. C. Berendsen, J. P. M. Postma and W. F. van Gunsteren, in Intermolecular Forces, B. Pullman, ed. (Reidel, Dordrecht, 1981) p. 331; H. J. C. Berendsen, J. R. Grigera and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 6. D.N. Theodorou, U.W. Suter, Macromolecules, 18, 1467 (1985).

  • 4.
    Ahlström, Peter
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Moodley, Suren
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ramjugernath, D.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Computer Simulations of Vapor-Liquid-Liquid Equilibria Involving Hydrocarbons and Water2008Ingår i: 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, 2008Konferensbidrag (Övrigt vetenskapligt)
  • 5.
    Björk, Hans
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Lindecrantz, Kaj
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ericsson, Dag
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Sarv, Hans
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Börjesson, Anders
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bazooyar, Faranak
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Taherzadeh, Mohammad
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Andersson, Bengt-Åke
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Johansson, Andreas
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Skrifvars, Mikael
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    20 år med Institutionen Ingenjörshögskolan: historik, nuläge och framtid2009Rapport (Övrigt vetenskapligt)
  • 6.
    Bolton, Kim
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Börjesson, Anders
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bazooyar, Faranak
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Beräkningsteknik2009Ingår i: Vetenskap för profession, ISSN 1654-6520, nr 10, s. 63-68Artikel i tidskrift (Övrigt vetenskapligt)
  • 7.
    Bolton, Kim
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Johansson, Erik
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Jönsson, Lennart
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Simulation of water clusters in vapour, alkanes and polyethylenes2009Ingår i: Molecular Simulation, ISSN 0892-7022, E-ISSN 1029-0435, Vol. 35, nr 10/11, s. 888-896Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The Gibbs Ensemble Monte Carlo (GEMC) technique has been used to study the clustering of water in vapour, alkanes and polyethylene, where the water clusters are in equilibrium with liquid phase water. The effect of an external electric field and ionic impurities on the clustering of water in the hydrocarbons (alkanes and polyethylene) has also been studied. The simulations of water clustering in polyethylene were made more efficient by using a connectivity altering osmotic Gibbs ensemble method. It was found that trends in the size distribution of water clusters in the hydrocarbons are similar to those found in the pure vapour, but that fewer and smaller clusters are formed as the length of the hydrocarbon chain increased. Also, large external electric fields decrease the solubility of water in hydrocarbons, whereas the presence of ionic species dramatically increases the solubility.

  • 8.
    Börjesson, Anders
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Erdtman, Edvin
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Berlin, Mikael
    Andersson, Thorbjörn
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Molecular modelling of oxygen and water permeation in polyethylene2013Ingår i: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 54, nr 12, s. 2988-Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Monte Carlo and molecular dynamics simulations were performed to calculate solubility, S, and diffusion, D, coefficients of oxygen and water in polyethylene, and to obtain a molecular-level understanding of the diffusion mechanism. The permeation coefficient, P, was calculated from the product of S and D. The AMBER force field, which yields the correct polymer densities under the conditions studied, was used for the simulations, and it was observed that the results were not sensitive to the inclusion of atomic charges in the force field. The simulated S for oxygen and water are higher and lower than experimental data, respectively. The calculated diffusion coefficients are in good agreement with experimental data. Possible reasons for the discrepancy in the simulated and experimental solubilities, which results in discrepancies in the permeation coefficients, are discussed. The diffusion of both penetrants occurs mainly by large amplitude, infrequent jumps of the molecules through the polymer matrix.

  • 9.
    Eboh, Francis Chinweuba
    et al.
    Högskolan i Borås, Akademin för textil, teknik och ekonomi.
    Ahlström, Peter
    Högskolan i Borås, Akademin för textil, teknik och ekonomi.
    Richards, Tobias
    Högskolan i Borås, Akademin för textil, teknik och ekonomi.
    Estimating the specific chemical exergy of municipal solid waste2016Ingår i: Energy Science & Engineering, ISSN 2050-0505, Vol. 4, nr 3, s. 217-231Artikel i tidskrift (Refereegranskat)
  • 10.
    Eboh, Francis Chinweuba
    et al.
    Högskolan i Borås, Akademin för textil, teknik och ekonomi. Resource Recovery.
    Ahlström, Peter
    Richards, Tobias
    Estimating the specific exergy of municipal solid waste2016Ingår i: Energy Science & Engineering, ISSN 2050-0505, Vol. 4, nr 3, s. 217-231Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    A new model for predicting the specific chemical exergy of municipal solid waste (MSW) is presented; the model is based on the content of carbon, hydrogen, oxygen, nitrogen, sulfur, and chlorine on a dry ash-free basis (daf). The proposed model was obtained from estimations of the higher heating value (HHV) and standard entropy of MSW using statistical analysis. The ultimate analysis of 56 different parts of MSW was used for the derivation of the HHV expression. In addition, 30 extra parts were used for validation. One hundred and seventeen relevant organic substances that represented the main constituents in MSW were used for derivation of the standard entropy of solid waste. The substances were divided into different waste fractions, and the standard entropies of each waste fraction and for the complete mixture were calculated. The specific chemical exergy of inorganic matter in the waste was also investigated by considering the inorganic compounds in the ash. However, as a result of the extremely low value calculated, the exergy of inorganic matter was ignored. The results obtained from the HHV model show a good correlation with the measured values and are comparable with other recent and previous models. The correlation of the standard entropy of the complete waste mixture is less accurate than the correlations of each individual waste fraction. However, the correlations give similar results for the specific chemical exergy, indicating that HHV has a greater impact when estimating the specific exergy of solid waste than entropy.

  • 11.
    Eboh, Francis Chinweuba
    et al.
    Högskolan i Borås, Akademin för textil, teknik och ekonomi. Swedish Centre for Resource Recovery.
    Ahlström, Peter
    Högskolan i Borås, Akademin för textil, teknik och ekonomi. Swedish Centre for Resource Recovery.
    Richards, Tobias
    Högskolan i Borås, Akademin för textil, teknik och ekonomi. Swedish Centre for Resource Recovery.
    Exergy Analysis of Solid Fuel-Fired Heat and Power Plants: A Review2017Ingår i: Energies, ISSN 1996-1073, E-ISSN 1996-1073Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The growing demand for energy is particularly important to engineers with respect to how the energy produced by heat and power plants can be used efficiently. Formerly, performance evaluation of thermal power plants was done through energy analysis. However, the energy method does not account for irreversibilities within the system. An effective method to measure and improve efficiency of thermal power plant is exergy analysis. Exergy analysis is used to evaluate the performance of a system and its main advantage is enhancement of the energy conversion process. It helps identify the main points of exergy destruction, the quantity and causes of this destruction, as well as show which areas in the system and components have potential for improvements. The current study is a comprehensive review of exergy analyses applied in the solid fuels heat and power sector, which includes coal, biomass and a combination of these feedstocks as fuels. The methods for the evaluation of the exergy efficiency and the exergy destruction are surveyed in each part of the plant. The current review is expected to advance understanding of exergy analysis and its usefulness in the energy and power sectors: it will assist in the performance assessment, analysis, optimization and cost effectiveness of the design of heat and power plant systems in these sectors.

  • 12.
    Eboh, Francis Chinweuba
    et al.
    Högskolan i Borås, Akademin för textil, teknik och ekonomi.
    Ahlström, Peter
    Högskolan i Borås, Akademin för textil, teknik och ekonomi.
    Richards, Tobias
    Högskolan i Borås, Akademin för textil, teknik och ekonomi.
    Method of Estimating Absolute Entropy of Municipal Solid Waste2016Ingår i: World Academy of Science, Engineering and Technology, International Journal of Environmental, Chemical, Ecological, Geological and Geophysical Engineering, E-ISSN 2010-3778, Vol. 10, nr 7, s. 689-694Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Entropy, as an outcome of the second law of thermodynamics, measures the level of irreversibility associated with any process. The identification and reduction of irreversibility in the energy conversion process helps to improve the efficiency of the system. The entropy of pure substances known as absolute entropy is determined at an absolute reference point and is useful in the thermodynamic analysis of chemical reactions; however, municipal solid waste (MSW) is a structurally complicated material with unknown absolute entropy. In this work, an empirical model to calculate the absolute entropy of MSW based on the content of carbon, hydrogen, oxygen, nitrogen, sulphur, and chlorine on a dry ash free basis (daf) is presented. The proposed model was derived from 117 relevant organic substances which represent the main constituents in MSW with known standard entropies using statistical analysis. The substances were divided into different waste fractions; namely, food, wood/paper, textiles/rubber and plastics waste and the standard entropies of each waste fraction and for the complete mixture were calculated. The correlation of the standard entropy of the complete waste mixture derived was found to be somsw= 0.0101C + 0.0630H + 0.0106O + 0.0108N + 0.0155S + 0.0084Cl (kJ.K-1.kg) and the present correlation can be used for estimating the absolute entropy of MSW by using the elemental compositions of the fuel within the range of 10.3%  C 95.1%, 0.0%  H  14.3%, 0.0%  O  71.1%, 0.0  N  66.7%, 0.0%  S  42.1%, 0.0%  Cl  89.7%. The model is also applicable for the efficient modelling of a combustion system in a waste-to-energy plant.

  • 13. Erdtman, Edvin
    et al.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Berlin, Mikael
    Andersson, Thorbjörn
    Gkourmpis, Thomas
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Penetration and absorption of small molecules in polymers2014Konferensbidrag (Refereegranskat)
  • 14.
    Erdtman, Edvin
    et al.
    Linköping Universitet.
    Bohlén, Martin
    Högskolan i Borås, Akademin för textil, teknik och ekonomi.
    Ahlström, Peter
    Högskolan i Borås, Akademin för textil, teknik och ekonomi.
    Gkourmpis, Thomas
    Borealis AB.
    Berlin, Mikael
    Tetra Pak Packaging Solutions AB.
    Andersson, Thorbjörn
    Tetra Pak Packaging Solutions AB.
    Bolton, Kim
    Högskolan i Borås, Akademin för textil, teknik och ekonomi.
    A molecular-level computational study of the diffusion and solubility of water and oxygen in carbonaceous polyethylene nanocomposites2016Ingår i: Journal of Polymer Science Part B: Polymer Physics, ISSN 0887-6266, E-ISSN 1099-0488, Vol. 54, s. 589-602Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Monte Carlo and molecular dynamics simulations were performed to investigate the effect on the solubility, diffusion, and permeability of water and oxygen when adding graphene or single-walled carbon nanotubes (SWCNTs) to polyethylene (PE). When compared with pure PE, addition of graphene lowered the solubility of water, whereas at lower temperatures, the oxygen solubility increased because of the oxygen–graphene interaction. Addition of SWCNTs lowered the solubility of both water and oxygen when compared with pure PE. A detailed analysis showed that an ordered structure of PE is induced near the additive surface, which leads to a decrease in the diffusion coefficient of both penetrants in this region. The addition of graphene does not change the permeation coefficient of oxygen (in the direction parallel to the filler) and, in fact, may even increase this coefficient when compared with pure PE. In contrast, the water permeability is decreased when graphene is added to PE. The addition of SWCNTs decreases the permeability of both penetrants. Graphene can consequently be added to selectively increase the solubility and permeation of oxygen over water, at least at lower temperatures. 

  • 15. Erdtman, Edvin
    et al.
    Bohlén, Martin
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Gkourmpis, Thomas
    Berlin, Mikael
    Andersson, Thorbjörn
    Bolton Kim, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Permeation of water and oxygen through carbonaceous PE composites2014Konferensbidrag (Refereegranskat)
  • 16.
    Erdtman, Edvin
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Gebäck, Tobias
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Atomistic Modelling of Protein Superabsorbents2012Konferensbidrag (Övrigt vetenskapligt)
  • 17.
    Erdtman, Edvin
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Gebäck, Tobias
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Computational modeling of Protein based super-absorbents from waste2011Konferensbidrag (Övrigt vetenskapligt)
    Abstract [en]

    Hydrogels are used for various applications, for example as transporters in drug delivery, in control lenses, and as superabsorbent material in diapers.[1] Most synthetic produced hydrogels are based on synthetic polymers. Even though they are efficient and cheap, they are not biodegradable and sometimes even toxic. To produce more environmental friendly and biodegradable superabsorbent polymers (Bio- SAPs), other building blocks can be used, such as polysaccharides[2] and various protein structures, for example fish shells[3], collagen[4], soy protein[5] and egg protein[6]. Experimental studies at the University of Boras show that it is possible to produce Bio-SAPs from by-products of ethanol production from ligno-cellulose.[2, 6, 7] 2. Method We have studied the absorption properties of protein structures in silico as a comparison to experimental studies. The NPT Gibbs Ensemble Monte Carlo (GEMC) simulation scheme with two phases is used in order to calculate the absorption capacity of the protein. Pure water was simulated in the first GEMC-phase and the peptide in the second phase. The simulations were made with SPC/E water model [8] and the AMBER99 atomistic force field for the peptides [9]. Furthermore, mesoscopic studies with coarse grained force fields have been done. To facilitate faster computations, we used cell lists for the atom-atom interactions, configurational bias algorithm to build the water molecules and the peptide side-chains, and the cavity bias algorithm [10] for molecule insertions. Model peptides have been studied with varying secondary structure, temperature and protonation (pH). We also plan to study how cross-links affect the absorption. One of the peptides we study is a 20 amino acid long peptide called SSP1.[11] This peptide is designed to form a fibrous structure a hydrogel, and its structure is well defined. We have also studied a peptide which changes secondary structure when changing the pH, and concentration.[12] This makes it possible to compare absorption properties with respect to the secondary structure. 3. Conclusion We have simulated peptides with the Gibbs Ensemble Monte Carlo scheme in order to study the water absorption rate dependent of structure, charge, pH and temperature. This information is useful when developing new biodegradable superabsorbent materials.

  • 18.
    Johansson, Erik
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Atomistic Simulation Studies of Polymers and Water2006Konferensbidrag (Refereegranskat)
    Abstract [en]

    A Monte Carlo simulation study of water and hydrocarbons aiming at understanding the degradation of polyethylene cable insulation is presented. The equilibrium distributions and clustering of water in vapour and in hydrocarbons was investigated using Gibbs ensemble Monte-Carlo simulations. Different combinations of water and hydrocarbon models are investigated in order to reproduce experimental densities of water and hydrocarbons in both the water phase and the hydrocarbon phase.

  • 19.
    Johansson, Erik
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Molecular simulation of the effect of ionic impurities and external electric fields on rod-like water clusters in polyethylene2008Ingår i: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 49, nr 24, s. 5357-5362Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Monte Carlo methods have been combined with end-bridging methods to study the solubility and structure of water in polyethylene, where the polyethylene contains a pair of oppositely charged ionic impurities. The water in the polymer is in equilibrium with pure liquid water. Both the polymer and pure water phases are exposed to an external electric field. The ions dramatically increase the solubility of water in polyethylene and induce the formation of a stable, rod-like water cluster between the ions. The solubility, the hydrogen-bond ordering of the water molecules in the cluster and the size of the cluster increase in the presence of an external field that enhances the local electric field between the ions. When the direction of the external field is reversed, and when it has the same magnitude as the local ionic field, the rod-like structure is broken up and a smaller cluster forms around each ion. (C) 2008 Elsevier Ltd. All rights reserved.

  • 20.
    Johansson, Erik
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    On Polyethylene Cable Failure, Electric Fields, Water Clusters and Ions2008Ingår i: Proceedings of the 100th Annual Meeting of the American Institute for Chemical Engineering, 2008Konferensbidrag (Refereegranskat)
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    Johansson, Erik
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Simulations of Water Clustering in Vapour, Hydrocarbons and Polymers2008Konferensbidrag (Övrigt vetenskapligt)
  • 22.
    Johansson, Erik
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Water absorption in polyethylene under external electric fields2007Ingår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, nr 2Artikel i tidskrift (Refereegranskat)
  • 23.
    Johansson, Erik
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Theodorou, Doros N.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Formation of rodlike structure of water between oppositely charged ions in decane and polyethylene2007Ingår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, nr 19Artikel i tidskrift (Refereegranskat)
  • 24.
    Johansson, Erik
    et al.
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Bolton, Kim
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Theodorou, Doros N.
    Ahlström, Peter
    Högskolan i Borås, Institutionen Ingenjörshögskolan.
    Monte Carlo simulations of equilibrium solubilities and structure of water in n-alkanes and polyethylene2007Ingår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, nr 22Artikel i tidskrift (Refereegranskat)
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