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158 results on '"Schnell B"'

1. A parallel algorithm to produce long polymer chains in molecular dynamics.

Author

Lemarchand, C. A., Bousquet, D., Schnell, B., and Pineau, N.

Subjects
MOLECULAR dynamics, PARALLEL algorithms, BLOCK copolymers, POLYMER blends, MOLECULAR weights
Abstract

Generating initial configurations of polymer melts above the entanglement molecular weight is a challenge in molecular dynamics and Monte Carlo simulations. In this work, we adapt an algorithm mimicking a chemical polymerization to all-atom force fields. The principle of this algorithm is to start from a bath of monomers between which bonds are created and relaxed sequentially. Our implementation is parallel and efficient. The parallelization is that of a classical molecular dynamics code and enables the user to generate large systems, up to 7 × 106 atoms. The efficiency of the algorithm comes from the linear scaling between the simulation time and the chain length in the limit of very long chains. The implementation is able to produce long polymer chains, up to ∼2000 carbon atoms, with thermodynamic and local structural properties in good agreement with their experimental and numerical counterparts. Moreover, the chain conformations are close to being equilibrated right after the end of the polymerization process, corresponding to only a few hundred of picoseconds of simulation, despite a systematical drift from Gaussian-like behavior when the density of reactively available monomers decreases. Finally, the algorithm proposed in this work is versatile in nature because the bond creation can be easily modified to create copolymers, block copolymers, and mixtures of polymer melts with other material. [ABSTRACT FROM AUTHOR]

Published
2019
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4. Toward a multiscale description of polymer-metal oxide interface

Author

Solano, J., DEQUIDT, A., Garruchet, S., Goujon, F., BLAAK, R., Latour, B., MARTZEL, N., Schnell, B., MUNCH, E., SEEBOTH, N., DEVEMY, J., Malfreyt, P., Institut de Chimie de Clermont-Ferrand (ICCF), SIGMA Clermont (SIGMA Clermont)-Institut de Chimie du CNRS (INC)-Université Clermont Auvergne [2017-2020] (UCA [2017-2020])-Centre National de la Recherche Scientifique (CNRS), Société Michelin, and Bonnefoy, Stéphanie

Subjects
[CHIM] Chemical Sciences, [CHIM]Chemical Sciences, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2019

11. Transition management practices on Wisconsin dairies stratified by Transition Cow Index™

Author

Schnell, B. P., Simons, J. C., Cook, N. B., and Ollivett, T. L.

Subjects
Animal science, Index (economics), Transition management, Herd, Dairy cattle, Mathematics
Abstract

The Transition Cow IndexTM (TCI) is intended to provide an objective measure of transition cow management in a dairy herd. TCI represents the difference between the actual first-test 305-day projected milk produced by a cow and a predicted yield, which is calculated using historical information from each cow. A negative TCI indicates underperformance, whereas a positive TCI indicates that an individual cow's performance has surpassed her predicted level of production. The objective of this study is to describe herd size, rolling herd average, prefresh and fresh pen duration of stay, as well as prefresh and fresh pen bunk space per cow on Wisconsin dairies after stratification by TCI., American Association of Bovine Practitioners Proceedings of the Annual Conference, 2016

Published
2016
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13. Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers

Author

Maurel, Gaëtan, Schnell, B., Goujon, Florent, Couty, M., Malfreyt, Patrice, Bonnefoy, Stéphanie, TIM - ICCF, Institut de Chimie de Clermont-Ferrand (ICCF), Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-SIGMA Clermont (SIGMA Clermont)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-SIGMA Clermont (SIGMA Clermont)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre de Technologie de Ladoux, and Société Michelin

Subjects
Condensed Matter::Soft Condensed Matter, Quantitative Biology::Biomolecules
Abstract

International audience; We report a multiscale modeling approach to study static and dynamical properties of polymer melts at large time and length scales. We use a bottom-up approach consisting of deriving coarse-grained models from an atomistic description of the polymer melt. We use the iterative Boltzmann inversion (IBI) procedure and a pressure-correction function to map the thermodynamic conditions of the atomistic configurations. The coarse-grained models are incorporated in the dissipative particle dynamics (DPD) method. The thermodynamic, structural, and dynamical properties of the cis-1,4-polybutadiene melt are very well reproduced by the coarse-grained DPD models with a significative computational gain. We complete this study by addressing the challenging question of the investigation of the shear modulus evolution. As expected from experiments, the stress correlation functions show behaviors that are dependent on the molecular weights defining unentangled and weakly entangled polymer melts.

Published
2012

15. Shape selectivity through entropy

Author

Schenk, M., Calero Diaz, S., Maesen, Th.L.M., Vlugt, T.J.H., van Benthem, L.L., Verbeek, M.G., Schnell, B., and Molecular Simulations (HIMS, FNWI)

Published
2003

18. Triazafenalenové zwitterionty se zkříženou konjugací

Author

Kafka, Stanislav, Larissegger-Schnell, B., Kappe, T., Kafka, Stanislav, Larissegger-Schnell, B., and Kappe, T.

Abstract

Komponenty byly připraveny z komerčně dostupných hexahydro-2H-pyrimido[1,2-a]pyrimidin and bis(2,4,6-trichlorofenyl) malonátu nebo dietyl malonátu., Title compounds were prepared starting from the commercially available hexahydro-2H-pyrimido[1,2-a]pyrimidine and bis(2,4,6-trichlorophenyl) malonates or diethyl malonates

Published
2004

19. Syntéza vysoce symetrických mesomerních triazafenalenových betainů

Author

Kafka, Stanislav, Larissegger-Schnell, B., Kappe, T., Kafka, Stanislav, Larissegger-Schnell, B., and Kappe, T.

Abstract

Sedm sloučenin triazafenalen betainů bylo připraveno kondenzací hexahydro-2H-pyrimido[1,2-a]pyrimidinu II s dietyl malonáty nebo s bis(2,4,6-trichlorofenyl) malonáty., The synthesis of seven mesomeric triazaphenalene betaines I by condensation of hexahydro-2H-pyrimido[1,2-a]pyrimidine II with diethyl malonates or with bis(2,4,6-trichlorophenyl) malonates has been achieved. The guanidine II forms in benzene solution a salt with trimethyl methanetricarboxylate, which upon heating produces unsubstituted betaine I.

Published
2004

42. Menstrual function after tubal sterilization.

Author

Wilcox, L S, Martinez-Schnell, B, Peterson, H B, Ware, J H, and Hughes, J M

Abstract

More than 10 million women in the United States have undergone tubal sterilization. There has been concern that this procedure may increase the risk of later menstrual dysfunction. The Collaborative Review of Sterilization (CREST) is a large, multicenter, prospective study of tubal sterilization in the United States. This report describes CREST participants who were interviewed immediately before sterilization and again in annual poststerilization interviews for up to 5 years between 1978 and 1988. The authors analyzed reported changes in six menstrual cycle characteristics for 5,070 women undergoing interval sterilizations. Longitudinal, multivariate regression was used to adjust for baseline menstrual function and other potential confounders. Five years after sterilization, 35% of the CREST participants reported high levels of menstrual pain, 49% reported heavy or very heavy menstrual flow, and 10% reported spotting between periods. In contrast to the fifth year, the first year of follow-up was similar to presterilization menstrual function; in the first year, 27% of participants reported high menstrual pain, 41% reported heavy menstrual flow, and 7% reported spotting. These findings may be affected by aging of the cohort and other study limitations, but they suggest that if tubal sterilization leads to changes in menstrual function, such changes may take some time to develop.

Published
1992
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43. Optical system for image rotation and magnification

Author

Braunecker, B., Bryngdahl, O., and Schnell, B.

Abstract

Flexibility is desirable in optical systems for transfer, processing, and display of pictorial information. Two important operations in this respect are image rotation and magnification. Simple means for their realization by one single system are discussed. Experimental verifications using diffractive and refractive elements are described.

Published
1980

44. Electrical conductivity and structural behaviour of Al65Cu20Ru15quasicrystalline alloy

Author

Lalla, N., Tiwari, R., Srivastava, O., Schnell, B., and Thummes, G.

Abstract

The low temperature conductivity σ (T) and the magnetoresistance (up to 8 T) of a phason disorder free pure Al65Cu20Ru15quasicrystalline alloy, prepared by melt casting, has been investigated in the temperature range from 1.3 K to 200 K. In the temperature range 1.3 to 20 K the conductivity exhibits a √T-variation, whereas for the range 20 to 200 K a linear T-dependence has been observed. The analysis of magnetoresistance data reveals the presence of weak localization and electron-electron interaction effects. The positive nature of the magnetoresistance indicates the presence of spin orbit scattering. The σ∞ √Tbehaviour prevailing over such a wide temperature range has been observed for the first time for Al65Cu20Ru15. A quantitative analysis of the √T-variation in terms of electron-electron interaction yields a very low density of states at the Fermi level.

Published
1995
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45. Shape selectivity through entropy

Author

Schenk, M., Calero, S., Maesen, T. L. M., Vlugt, T. J. H., van Benthem, L. L., Verbeek, M. G., Schnell, B., and Smit, B.

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