@article{FischerWertherBouaklineetal.2022, author = {Fischer, Eric Wolfgang and Werther, Michael and Bouakline, Foudhil and Grossmann, Frank and Saalfrank, Peter}, title = {Non-Markovian vibrational relaxation dynamics at surfaces}, series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr}, volume = {156}, journal = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr}, number = {21}, publisher = {AIP Publishing}, address = {Melville}, issn = {0021-9606}, doi = {10.1063/5.0092836}, pages = {16}, year = {2022}, abstract = {Vibrational dynamics of adsorbates near surfaces plays both an important role for applied surface science and as a model lab for studying fundamental problems of open quantum systems. We employ a previously developed model for the relaxation of a D-Si-Si bending mode at a D:Si(100)-(2 x 1) surface, induced by a "bath " of more than 2000 phonon modes [Lorenz and P. Saalfrank, Chem. Phys. 482, 69 (2017)], to extend previous work along various directions. First, we use a Hierarchical Effective Mode (HEM) model [Fischer et al., J. Chem. Phys. 153, 064704 (2020)] to study relaxation of higher excited vibrational states than hitherto done by solving a high-dimensional system-bath time-dependent Schrodinger equation (TDSE). In the HEM approach, (many) real bath modes are replaced by (much less) effective bath modes. Accordingly, we are able to examine scaling laws for vibrational relaxation lifetimes for a realistic surface science problem. Second, we compare the performance of the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) approach with that of the recently developed coherent-state-based multi-Davydov-D2 Ansatz [Zhou et al., J. Chem. Phys. 143, 014113 (2015)]. Both approaches work well, with some computational advantages for the latter in the presented context. Third, we apply open-system density matrix theory in comparison with basically "exact " solutions of the multi-mode TDSEs. Specifically, we use an open-system Liouville-von Neumann (LvN) equation treating vibration-phonon coupling as Markovian dissipation in Lindblad form to quantify effects beyond the Born-Markov approximation. Published under an exclusive license by AIP Publishing.}, language = {en} } @article{ScharfWeineltSchroederetal.2022, author = {Scharf, Christina and Weinelt, Ferdinand Anton and Schroeder, Ines and Paal, Michael and Weigand, Michael and Zoller, Michael and Irlbeck, Michael and Kloft, Charlotte and Briegel, Josef and Liebchen, Uwe}, title = {Does the cytokine adsorber CytoSorb (R) reduce vancomycin exposure in critically ill patients with sepsis or septic shock?}, series = {Annals of intensive care}, volume = {12}, journal = {Annals of intensive care}, number = {1}, publisher = {Springer}, address = {Heidelberg}, issn = {2110-5820}, doi = {10.1186/s13613-022-01017-5}, pages = {8}, year = {2022}, abstract = {Background: Hemadsorption of cytokines is used in critically ill patients with sepsis or septic shock. Concerns have been raised that the cytokine adsorber CytoSorb (R) unintentionally adsorbs vancomycin. This study aimed to quantify vancomycin elimination by CytoSorb (R) . Methods: Critically ill patients with sepsis or septic shock receiving continuous renal replacement therapy and CytoSorb (R) treatment during a prospective observational study were included in the analysis. Vancomycin pharmacokinetics was characterized using population pharmacokinetic modeling. Adsorption of vancomycin by the CytoSorb (R) was investigated as linear or saturable process. The final model was used to derive dosing recommendations based on stochastic simulations. Results: 20 CytoSorb (R) treatments in 7 patients (160 serum samples/24 during CytoSorb (R)-treatment, all continuous infusion) were included in the study. A classical one-compartment model, including effluent flow rate of the continuous hemodialysis as linear covariate on clearance, best described the measured concentrations (without CytoSorb (R)). Significant adsorption with a linear decrease during CytoSorb (R) treatment was identified (p <0.0001) and revealed a maximum increase in vancomycin clearance of 291\% (initially after CytoSorb (R) installation) and a maximum adsorption capacity of 572 mg. For a representative patient of our cohort a reduction of the area under the curve (AUC) by 93 mg/L*24 h during CytoSorb (R) treatment was observed. The additional administration of 500 mg vancomycin over 2 h during CytoSorb (R) attenuated the effect and revealed a negligible reduction of the AUC by 4 mg/L*24h. Conclusion: We recommend the infusion of 500 mg vancomycin over 2 h during CytoSorb (R) treatment to avoid subtherapeutic concentrations.}, language = {en} } @article{PoghosyanShahinyanKoetz2018, author = {Poghosyan, Armen H. and Shahinyan, A. A. and Koetz, Joachim}, title = {Self-assembled monolayer formation of distorted cylindrical AOT micelles on gold surfaces}, series = {Colloids and surfaces : an international journal devoted to the principles and applications of colloid and interface science ; A, Physicochemical and engineering aspects}, volume = {546}, journal = {Colloids and surfaces : an international journal devoted to the principles and applications of colloid and interface science ; A, Physicochemical and engineering aspects}, publisher = {Elsevier}, address = {Amsterdam}, issn = {0927-7757}, doi = {10.1016/j.colsurfa.2018.02.067}, pages = {20 -- 27}, year = {2018}, abstract = {Self-assembling features of sodium dioctyl sulfosuccinate (AOT) molecules and micelle adsorption on gold Au (111) surfaces have been examined using molecular dynamics simulation. We argue that AOT micelles display a strong adsorption on gold surfaces resulting in distorted cylindrical micelles attached to the (111) facets. The well protected Au(111) facets decorated by a dense packed elongated ellipsoidal AOT layer hinder the diffusion of the reactant to the (111) facets and could result in the preferential growth of ultra-thin gold nanoplatelets.}, language = {en} } @article{OmorogieBabalolaUnuabonahetal.2016, author = {Omorogie, Martins O. and Babalola, Jonathan Oyebamiji and Unuabonah, Emmanuel I. and Song, Weiguo and Gong, Jian Ru}, title = {Efficient chromium abstraction from aqueous solution using a low-cost biosorbent: Nauclea diderrichii seed biomass waste}, series = {Journal of Saudi Chemical Society}, volume = {20}, journal = {Journal of Saudi Chemical Society}, publisher = {Elsevier}, address = {Amsterdam}, issn = {1319-6103}, doi = {10.1016/j.jscs.2012.09.017}, pages = {49 -- 57}, year = {2016}, abstract = {Toxic Cr(III) which poses environmental hazard to flora and fauna was efficiently abstracted by low-cost Nauclea diderrichii seed biomass (NDS) with good sequestral capacity for this metal was investigated in this study. The NDS surface analyses showed that it has a specific surface area of 5.36 m(2)/g and pHpzc of 4.90. Thermogravimetric analysis of NDS showed three consecutive weight losses from 50-200 degrees C (ca. 5\%), 200-400 C (ca. 35\%), >400 degrees C (ca. 10\%), corresponding to external water molecules, structural water molecules and heat induced condensation reactions respectively. Differential thermogram of NDS presented a large endothermic peak between 20-510 degrees C suggesting bond breakage and dissociation with the ultimate release of small molecules. The experimental data showed kinetically fast biosorption with increased initial Cr(III) concentrations, indicating the role of external mass transfer mechanism as the rate controlling mechanism in this adsorption process. The Langmuir biosorption capacity of NDS was 483.81 mg/g. The use of the corrected Akaike Information Criterion tool for ranking equilibrium models suggested that the Freundlich model best described the experimental data, which is an indication of the heterogeneous nature of the active sites on the surface of NDS. N. diderrichii seed biomass is an easily sourced, cheap and environmental friendly biosorbent which will serve as a good and cost effective alternative to activated carbon for the treatment of polluted water and industrial effluents. (C) 2012 King Saud University. Production and hosting by Elsevier B.V. All rights reserved.}, language = {en} } @article{OfomajaUnuabonah2013, author = {Ofomaja, Augustine Enakpodia and Unuabonah, Emmanuel Iyayi}, title = {Kinetics and time-dependent Langmuir modeling of 4-nitrophenol adsorption onto Mansonia sawdust}, series = {Journal of the Taiwan Institute of Chemical Engineers}, volume = {44}, journal = {Journal of the Taiwan Institute of Chemical Engineers}, number = {4}, publisher = {Elsevier}, address = {Amsterdam}, issn = {1876-1070}, doi = {10.1016/j.jtice.2012.12.021}, pages = {566 -- 576}, year = {2013}, abstract = {Often time's adsorption of large molecules onto untreated lignocellulosic materials is viewed as a two stage process and has frequently been characterized only by kinetic models while the rate limiting step of adsorption is determined only at various stages of the adsorption process. In this study the kinetics and the contribution of diffusion processes to 4-nitrophenol adsorption onto untreated sawdust was examined and the overall rate limiting step evaluated. The adsorption profile showed an initial rapid uptake of 4-nitrophenol which decreased and became almost constant after 5 min of contact. Analysis of the adsorption profile with the intraparticle diffusion equation and fractional 4-nitrophenol uptake with time showed that the profile can be divided into three different stages. The rate determining step of 4-nitrophenol adsorption was then evaluated based on the activation energies of each processes along with their activation parameters (Delta G*, Delta H* and Delta S*). The results revealed that external mass transfer was the overall rate limiting step with activation parameters E-a = 21.11, Delta H* = 23.75 and Delta S* = 144.97. Time dependent Langmuir modeling was carried out to optimize process parameters. (c) 2013 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved.}, language = {en} }