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  • 1
    Language: English
    In: HOW, July, 2014, p.38(8)
    ISSN: 0886-0483
    Source: Cengage Learning, Inc.
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  • 2
    In: Physical Chemistry Chemical Physics, 2015, Vol.17(45), pp.30702-30711
    Description: By means of generalized-ensemble Monte Carlo simulations, we investigate the thermodynamic behavior of a flexible, elastic polymer model in the presence of an attractive nanocylinder. We systematically identify the structural phases that are formed by competing monomermonomer and monomersubstrate interactions. The influence of the relative surface attraction strength on the structural phases in the hyperphase diagram, parameterized by cylinder radius and temperature, is discussed as well. In the limiting case of the infinitely large cylinder radius, our results coincide with previous outcomes of studies of polymer adsorption on planar substrates.
    Keywords: Polymer ; Monte-Carlo-Simulation ; Monomer ; Polymerisationsmodell ; Chemistry;
    ISSN: 1463-9076
    E-ISSN: 1463-9084
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  • 3
    Language: English
    In: Physical review letters, 06 November 2015, Vol.115(19), pp.190602
    Description: Replica exchange (RE) is one of the most popular enhanced-sampling simulations technique in use today. Despite widespread successes, RE simulations can sometimes fail to converge in practical amounts of time, e.g., when sampling around phase transitions, or when a few hard-to-find configurations dominate the statistical averages. We introduce a generalized RE scheme, density-of-states-informed RE, that addresses some of these challenges. The key feature of our approach is to inform the simulation with readily available, but commonly unused, information on the density of states of the system as the RE simulation proceeds. This enables two improvements, namely, the introduction of resampling moves that actively move the system towards equilibrium and the continual adaptation of the optimal temperature set. As a consequence of these two innovations, we show that the configuration flow in temperature space is optimized and that the overall convergence of RE simulations can be dramatically accelerated.
    Keywords: General And Miscellaneous ; Mathematics And Computing ; Physics;
    ISSN: 00319007
    E-ISSN: 1079-7114
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  • 4
    Language: English
    In: Journal of Chemical Physics, 14 March 2015, Vol.142(10)
    Description: Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical analyses to investigate structural transitions of the polymer and discuss their dependence on the temperature and on model parameters such as effective wire thickness and attraction strength. The result is a complete hyperphase diagram of the polymer phases, whose locations and stability are influenced by the effective material properties of the nanowire and the strength of the thermal fluctuations. Major structural polymer phases in the adsorbed state include compact droplets attached to or wrapping around the wire, and tubelike conformations with triangular pattern that resemble ideal boron nanotubes. The classification of the transitions is performed by microcanonical inflection-point analysis.
    Keywords: Nanoscience And Nanotechnology ; Adsorption ; Boron ; Computerized Simulation ; Diagrams ; Droplets ; Fluctuations ; Nanotubes ; Nanowires ; Phase Stability ; Polymers ; Thermodynamics ; Chemistry ; Physics
    ISSN: 0021-9606
    E-ISSN: 1089-7690
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  • 5
    Language: English
    In: Physical review letters, 14 May 2010, Vol.104(19), pp.198302
    Description: We study the conformational behavior of a polymer adsorbed at an attractive stringlike nanowire and construct the complete structural phase diagram in dependence of the binding strength and effective thickness of the nanowire. For this purpose, Monte Carlo optimization techniques are employed to identify lowest-energy structures for a coarse-grained model of a polymer in contact with the nanowire. Among the representative conformations in the different phases are, for example, compact droplets attached to the wire and also nanotubelike monolayer films wrapping it in a very ordered way. We here systematically analyze low-energy shapes and structural order parameters to elucidate the transitions between the structural phases.
    Keywords: Physics;
    ISSN: 00319007
    E-ISSN: 1079-7114
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  • 6
    Language: English
    In: Computer Physics Communications, 2011, Vol.182(9), pp.1928-1931
    Description: Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer conformations, amongst which are spherical droplets attached to the wire and monolayer tubes surrounding it. We identify adsorption temperatures and the type of the transition between adsorbed and desorbed structures depending on the substrate attraction strength.
    Keywords: Polymer ; Adsorption ; Nanowire ; Microcanonical Analysis ; Physics
    ISSN: 0010-4655
    E-ISSN: 1879-2944
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  • 7
    Language: English
    In: Geometric and Functional Analysis, 2018, Vol.28(1), pp.228-288
    Description: We classify Legendrian unknots in overtwisted contact structures on S 3 . In particular, we show that up to contact isotopy for every pair $${(n,\pm(n-1))}$$ ( n , ± ( n - 1 ) ) with n  〉 0 there are exactly two oriented non-loose Legendrian unknots in S 3 with Thurston–Bennequin invariant n and rotation number $${\pm(n-1)}$$ ± ( n - 1 ) . (Only one overtwisted contact structure on S 3 admits a non-loose unknot K and the classical invariants have to be tb( K ) =  n and $${{\rm rot}(K)=\pm(n-1)}$$ rot ( K ) = ± ( n - 1 ) for n  〉 1.) This can be used to prove two results attributed to Y. Chekanov: The first implies that the contact mapping class group of an overtwisted contact structure on S 3 depends on the contact structure. The second result is that the identity component of the contactomorphism group of an overtwisted contact structure on S 3 does not always act transitively on the set of boundaries of overtwisted discs.
    Keywords: 57R17 ; 57R30
    ISSN: 1016-443X
    E-ISSN: 1420-8970
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  • 8
    Language: English
    In: Vaccine, 12 February 2014, Vol.32(8), pp.1003-1011
    Description: Hollow fiber bioreactors (HFBRs) have been widely described as capable of supporting the production of highly concentrated monoclonal antibodies and recombinant proteins. Only recently HFBRs have been proposed as new single-use platforms for production of high-titer influenza A virus. These bioreactors contain multiple hollow fiber capillary tubes that separate the bioreactor in an intra- and an extra-capillary space. Cells are usually cultured in the extra-capillary space and can grow to a very high cell concentration. This work describes the evaluation of the single-use hollow fiber bioreactor PRIMER HF (Biovest International Inc., USA) for production of influenza A virus. The process was setup, characterized and optimized by running a total of 15 cultivations. The HFBRs were seeded with either adherent or suspension MDCK cells, and infected with influenza virus A/PR/8/34 (H1N1), and the pandemic strain A/Mexico/4108/2009 (H1N1). High HA titers and TCID of up to 3.87 log (HA units/100 μL) and 1.8 × 10 virions/mL, respectively, were obtained for A/PR/8/34 influenza strain. Influenza virus was collected by performing multiple harvests of the extra-capillary space during a virus production time of up to 12 days. Cell-specific virus yields between 2,000 and 8,000 virions/cell were estimated for adherent MDCK cells, and between 11,000 and 19,000 virions/cell for suspension MDCK.SUS2 cells. These results do not only coincide with the cell-specific virus yields obtained with cultivations in stirred tank bioreactors and other high cell density systems, but also demonstrate that HFBRs are promising and competitive single-use platforms that can be considered for commercial production of influenza virus.
    Keywords: Influenza ; Adherent Cells ; Suspension Cells ; Hollow Fiber Bioreactor ; Mdck ; Mdck.Sus2 ; Medicine ; Biology ; Veterinary Medicine ; Pharmacy, Therapeutics, & Pharmacology
    ISSN: 0264-410X
    E-ISSN: 1873-2518
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  • 9
    Language: English
    In: Physical Review B, 7/2014, Vol.90(1)
    Description: The production of energy through nuclear fusion poses serious challenges related to the stability and performance of materials in extreme conditions. In particular, the constant bombardment of the walls of the reactor with high doses of He ions is known to lead to deleterous changes in their microstructures. These changes follow from the aggregation of He into bubbles that can grow and blister, potentially leading to the contamination of the plasma, or to the degradation of their mechanical properties. We computationally study the behavior of small clusters of He atoms in W in conditions relevant to fusion energy production. Using a wide range of techniques, we investigate the thermodynamics of the clusters and their kinetics in terms of diffusivity, growth, and breakup, as well as mutation into nano-bubbles. Our study provides the essential ingredients to model the early stages of He exposure leading up to the nucleation of He bubbles.
    Keywords: Condensed Matter - Materials Science;
    ISSN: 1098-0121
    E-ISSN: 1550-235X
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  • 10
    Language: English
    In: Transplantation Reviews, April 2012, Vol.26(2), pp.156-162
    Description: The primary objective of organ preservation is to deliver a viable graft with minimal risk of impaired postoperative graft function. In current clinical practice, preservation of transplanted organs is based on hypothermia. Organs are flushed and stored using specific preservation solutions to reduce cellular metabolism and prevent cell swelling. However, the ongoing organ donor shortage and consequent expansion of donor criteria to include the use of grafts that would once have been discarded as unsuitable have underlined the need for a technique that prevents any further damage during the preservation period. The principle of normothermic machine perfusion preservation is the maintenance of cellular metabolism in a physiological environment throughout the preservation period. Normothermic preservation, at least in theory, thereby overcomes the 3 major weaknesses inherent in traditional static cold storage by (1) avoiding ischemia/reperfusion injury, (2) avoiding cold injury, and (3) allowing viability assessment. Furthermore, normothermic machine perfusion might transpire to be the ideal vehicle to deliver other therapeutic interventions during preservation to modulate and optimize the graft before transplantation. By restoring function in marginal donor organs and enabling the clinician to appraise its viability, the donor pool might be greatly expanded.
    Keywords: Ischemia ; Reperfusion Injury;
    ISSN: 0955-470X
    E-ISSN: 1557-9816
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