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Assaf, E.I. (author), Liu, X. (author), Lin, P. (author), Erkens, S. (author), Nahar, S.N. (author), Mensink, L.I.S. (author)Conventional Molecular Dynamics (MD) models of bitumen are built by homogeneously mixing molecules in a volume without considering that the molecules in bitumen are known to exhibit phase behavior and form distinctive molecular arrangements. These are known to have a significant impact in the behavior of bitumen, and considering their existence...article 2023
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Sunnardianto, G.K. (author), Bokas, G. (author), Hussein, A. (author), Walters, C.L. (author), Moultos, O.A. (author), Dey, P. (author)A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H2 storage. The study reveals H2 desorption from hydrogenated defective graphene structure, V222, to be exothermic. H2 adsorption and desorption processes are found to be more reversible for V222 as...article 2021
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Chen, Q. (author), Balaji, S.P. (author), Ramdin, M. (author), Gutiérrez-Sevillano, J.J. (author), Bardow, A. (author), Goetheer, E.L.V. (author), Vlugt, T.J.H. (author)CO2 readily reacts in aqueous amine solutions. The properties of free CO2 in amine solutions are therefore difficult to obtain directly and are often predicted from the nonreacting molecule N2O due to the similarities in mass and structure. This often-used empirical "CO2/N2O analogy" is verified in this work using molecular simulation....article 2014
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Chen, X. (author), Yuan, C.A. (author), Wong, C.K.Y. (author), Ye, H. (author), Leung, S.Y.Y. (author), Zhang, G. (author)We proposed a molecular modeling methodology to study the protonic acid doping of emeraldine base polyaniline which can used in gas detection. The commercial forcefield COMPASS was used for the polymer and protonic acid molecules. The molecular model, which is capable of representing the polyaniline doping with the aqueous hydrochloric acid, was...article 2012
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Wong, C.K.Y. (author), Leung, S.Y.Y. (author), Poelma, R.H. (author), Jansen, K.M.B. (author), Yuan, C.C.A. (author), van Driel, W.D. (author), Zhang, G. (author)Atomistic coarse grained parameters were calculated from a non-equilibrium molecular dynamics simulation of the separation of an epoxy-copper interface. The methodology to determine the interaction energy and the equilibrium distance between the interfacial materials at a minimum energy is established. The traction-displacement relations of the...article 2012
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Chen, X.P. (author), Yuan, C.A. (author), Wong, C.K.Y. (author), Koh, S.W. (author), Zhang, G.Q. (author)We report a molecular modelling study to validate the forcefields [condensed-phase optimised molecular potentials for atomistic simulation studies (COMPASS) and polymer-consistent forcefield (PCFF)] in predicting the physical and thermophysical properties of polymers. This work comprises of two key steps: (1) generating and validating the...article 2011
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Chen, X. (author), Yuan, C.A. (author), Wong, C.K.Y. (author), Zhang, G.Q. (author), TNO Industrie en Techniek (author)Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond energy, potential energy and solubility parameter...conference paper 2010
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Pons, D. (author), de Vries, F.R. (author), van den Elsen, P.J. (author), Heijmans, B.T. (author), Quax, P.H.A. (author), Jukema, J.W. (author), TNO Kwaliteit van Leven (author)Significant progress has been made in the clinical management of a variety of cardiovascular diseases. Nevertheless, the therapeutic efficacy of the current treatment modalities for atherosclerosis and restenosis is not fully sufficient in a large proportion of patients. One of the major contributing factors is the clinical and biological...article 2009
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Teisseyre, H. (author), Kamińska, A. (author), Franssen, G. (author), Dussaigne, A. (author), Grandjean, N. (author), Grzegory, I. (author), Łucznik, B. (author), Suski, T. (author), TNO Defensie en Veiligheid (author)High quality GaN/AlGaN multiquantum well (QW) structures were grown by ammonia molecular beam epitaxy along the (0001) polar and (11 2̄0) nonpolar directions. Each sample contains three QWs with thicknesses of 2, 3, and 4 nm as well as 10 nm Al0.30Ga0.70N barriers. The measured photoluminescence (PL) spectrum consists of three peaks originating...article 2009
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Kudryashova, E.V. (author), de Jongh, H.H.J. (author), TNO Kwaliteit van Leven (author), KvL (author)The possibility of modulating the mesoscopic properties of food colloidal systems by the dielectric constant is studied by determining the impact of small amounts of ethanol (10%) on the adsorption of egg white ovalbumin onto the air-water interface in the absence and presence of pectin. The adsorption kinetics was monitored using tensiometry....article 2008
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Kudryashova, E.V. (author), Visser, A.J.W.G. (author), van Hoek, A. (author), de Jongh, H.H.J. (author), TNO Kwaliteit van Leven (author)To stabilize air-water interfaces, as in foams, the adsorption of surface-active components is a prerequisite. An approach to controlling the surface activity of proteins is noncovalent complex formation with a polyelectrolyte in the bulk phase. The molecular properties of egg white ovalbumin in a complex with pectin in the bulk solution and at...article 2007
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Brul, S. (author), Schuren, F. (author), Montijn, R. (author), Keijser, B.J.F. (author), van der Spek, H. (author), Oomes, S.J.C.M. (author), TNO Kwaliteit van Leven (author)In the food processing industry, unwanted occurrence and growth of spoilage and pathogenic microorganisms is a key concern. A prime example is the extremely heat resistant bacterial endospores, microbial survival structures, that create problems due to their ability to survive classical thermal treatments and their ability to subsequently...article 2006
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Fässler, C. (author), Arrigoni, E. (author), Venema, K. (author), Hafner, V. (author), Brouns, F. (author), Amadò, R. (author), TNO Kwaliteit van Leven (author)Background: Resistant starch (RS) is known for potential health benefits in the human colon. To investigate these positive effects it is important to be able to predict the amount, and the structure of starch reaching the large intestine. Aim of the study: The aim of this study was to compare two different in vitro models simulating the...article 2006
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Gusakov, A.V. (author), Sinitsyn, A.P. (author), Salanovich, T.N. (author), Bukhtojarov, F.E. (author), Markov, A.V. (author), Ustinov, B.B. (author), Zeijl, C.V. (author), Punt, P. (author), Burlingame, R. (author), TNO Kwaliteit van Leven (author)Two forms of cellobiohydrolase I (CBH I, Cel7A) were purified from the culture ultrafiltrate of a mutant strain of the fungus Chrysosporium lucknowense, an industrial producer of cellulases and hemicellulases. The enzymes had different molecular masses (52 and 65 kDa, SDS-PAGE data) but the same pI (4.5). Peptide sequencing showed that a single...article 2005
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van Mispelaar, V.G. (author), Janssen, H.G. (author), Tas, A.C. (author), Schoenmakers, P.J. (author), TNO Kwaliteit van Leven (author)For practical chromatographers it is extremely difficult to judge the merits and limitations of new technological developments. On the other hand, it is nearly impossible for those at the forefront of technology to judge the implications of their efforts for all specific applications of chromatography. Both chromatographers and researchers can...article 2005
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Kemerink, M. (author), van Duren, J.K.J. (author), van Breemen, A.J.J.M. (author), Wildeman, J. (author), Wienk, M.M. (author), Blom, P.W.M. (author), Schoo, H.F.M. (author), Janssen, R.A.J. (author), TNO Industrie en Techniek (author)The morphology of spin-cast films of poly(p-phenylenevinylene) (PPV) derivatives is studied as a function of the substitution pattern of the conjugated backbone. Moreover, the influence of concentration in the casting solution, annealing, the choice of solvent, and the role of defects are addressed. By using a recently developed scanning-probe...article 2005
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Corthésy-Theulaz, I. (author), den Dunnen, J.T. (author), Ferré, P. (author), Geurts, J.M.W. (author), Müller, M. (author), van Belzen, N. (author), van Ommen, B. (author), TNO Kwaliteit van Leven (author)The interaction between the human body and nutrition is an extremely complex process involving multi-organ physiology with molecular mechanisms on all levels of regulation (genes, gene expression, proteins, metabolites). Only with the recent technology push have nutritional scientists been able to address this complexity. Both the challenges and...article 2005
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Michielse, C.B. (author), Salim, K. (author), Ragas, P. (author), Ram, A.F.J. (author), Kudla, B. (author), Jarry, B. (author), Punt, P.J. (author), van den Hondel, C.A.M.J.J. (author), TNO Voeding (author)Two transformation systems, based on the use of CaCl2/PEG and Agrobacterium tumefaciens, respectively, were developed for the zygomycete Rhizopus oryzae. Irrespective of the selection marker used, a pyr4 marker derived from R. niveus or a dominant amdS+ marker from Aspergillus nidulans, and irrespective of the configuration of the transforming...article 2004
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de Jongh, H.H.J. (author), Kosters, H.A. (author), Kudryashova, E. (author), Meinders, M.B.J. (author), Trofimova, D. (author), Wierenga, P.A. (author), TNO Voeding (author)Using a variety of spectroscopic techniques, a number of molecular functionalities have been studied in relation to the adsorption process of proteins to air-water interfaces. While ellipsometry and drop tensiometry are used to derive information on adsorbed amount and exerted surface pressure, external reflection circular dichroism, infrared,...article 2004
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TNO Industrie en Techniek (author), Brunner, K. (author), van Haare, J.A.E.H. (author), Langeveld-Voss, B.M.W. (author), Schoo, H.F.M. (author), Hofstraat, J.W. (author), van Dijken, A. (author)The mechanism of excitation energy transfer is studied using host-guest systems consisting of green and yellow emitting poly(phenylene vinylene) (PPV) based polymers into which red emitting dyes are dispersed. The photoluminescence from such polymer-dye systems is studied in the steady-state and time resolved. Furthermore, the...article 2002
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