scholarly journals Morphology on Reaction Mechanism Dependency for Twin Polymerization

Polymers ◽  
2019 ◽  
Vol 11 (5) ◽  
pp. 878
Author(s):  
Janett Prehl ◽  
Constantin Huster
Keyword(s):  
Reaction Mechanism ◽  
Structural Properties ◽  
Chemical Structure ◽  
Model Parameters ◽  
Key Factors ◽  
Local Porosity ◽  
Structure Formation Process ◽  
Open Issue ◽  
Bond Fluctuation ◽  
Fluctuation Model

An in-depth knowledge of the structure formation process and the resulting dependency of the morphology on the reaction mechanism is a key requirement in order to design application-oriented materials. For twin polymerization, the basic idea of the reaction process is established, and important structural properties of the final nanoporous hybrid materials are known. However, the effects of changing the reaction mechanism parameters on the final morphology is still an open issue. In this work, the dependence of the morphology on the reaction mechanism is investigated based on a previously introduced lattice-based Monte Carlo method, the reactive bond fluctuation model. We analyze the effects of the model parameters, such as movability, attraction, or reaction probabilities on structural properties, like the specific surface area, the radial distribution function, the local porosity distribution, or the total fraction of percolating elements. From these examinations, we can identify key factors to adapt structural properties to fulfill desired requirements for possible applications. Hereby, we point out which implications theses parameter changes have on the underlying chemical structure.

Conformation and segmental mobility of a diluted single polymer chain simulated with bond fluctuation model

2012 ◽  
Vol 358 (12-13) ◽  
pp. 1452-1458 ◽  
Author(s):  
R. Sabater i Serra ◽  
C. Torregrosa-Cabanilles ◽  
J.M. Meseguer-Dueñas ◽  
J.L. Gómez Ribelles ◽  
J. Molina-Mateo
Keyword(s):  
Polymer Chain ◽  
Segmental Mobility ◽  
Single Polymer Chain ◽  
Bond Fluctuation ◽  
Fluctuation Model

scholarly journals Simple Degree-of-Freedom Modeling of the Random Fluctuation Arising in Human–Bicycle Balance

2019 ◽  
Vol 9 (10) ◽  
pp. 2154 ◽  
Author(s):  
Katsutoshi Yoshida ◽  
Keishi Sato ◽  
Yoshikazu Yamanaka
Keyword(s):  
Angular Displacement ◽  
Degree Of Freedom ◽  
Training Data ◽  
Statistical Hypothesis ◽  
Random Fluctuation ◽  
Model Parameters ◽  
Statistical Hypothesis Testing ◽  
Measured Time ◽  
Kolmogorov Smirnov ◽  
Fluctuation Model

In this study, we propose a new simple degree-of-freedom fluctuation model that accurately reproduces the probability density functions (PDFs) of human–bicycle balance motions as simply as possible. First, we measure the time series of the roll angular displacement and velocity of human–bicycle balance motions and construct their PDFs. Next, using these PDFs as training data, we identify the model parameters by means of particle swarm optimization; in particular, we minimize the Kolmogorov–Smirnov distance between the human PDFs from the participants and the PDFs simulated by our model. The resulting PDF fitnesses were over 98.7 % for all participants, indicating that our simulated PDFs were in close agreement with human PDFs. Furthermore, the Kolmogorov–Smirnov statistical hypothesis testing was applied to the resulting human–bicycle fluctuation model, showing that the measured time responses were much better supported by our model than the Gaussian distribution.

Modeling polyethylene with the bond fluctuation model

1997 ◽  
Vol 106 (2) ◽  
pp. 738-748 ◽  
Author(s):  
V. Tries ◽  
W. Paul ◽  
J. Baschnagel ◽  
K. Binder
Keyword(s):  
Bond Fluctuation ◽  
Fluctuation Model

scholarly journals Conformation and dynamics of a diluted chain in the presence of an adsorbing wall: A simulation with the bond fluctuation model

2014 ◽  
Vol 402 ◽  
pp. 7-15 ◽  
Author(s):  
Roser Sabater i Serra ◽  
Constantino Torregrosa-Cabanilles ◽  
José María Meseguer Dueñas ◽  
José Luis Gómez Ribelles ◽  
José Molina-Mateo
Keyword(s):  
Bond Fluctuation ◽  
Fluctuation Model

scholarly journals Tracing the cold and warm physico-chemical structure of deeply embedded protostars: IRAS 16293−2422 vs. VLA 1623−2417

2018 ◽  
Vol 617 ◽  
pp. A120 ◽  
Author(s):  
N. M. Murillo ◽  
E. F. van Dishoeck ◽  
M. H. D. van der Wiel ◽  
J. K. Jørgensen ◽  
M. N. Drozdovskaya ◽  
...  
Keyword(s):  
Chemical Structure ◽  
Cavity Wall ◽  
Key Factors ◽  
Chemical Complexity ◽  
Chemical Structures ◽  
Chemical Models ◽  
Physico Chemical ◽  
Envelope Material ◽  
Low Mass ◽  
Dust Distribution

Context. Much attention has been placed on the dust distribution in protostellar envelopes, but there are still many unanswered questions regarding the physico-chemical structure of the gas. Aims. Our aim is to start identifying the factors that determine the chemical structure of protostellar regions, by studying and comparing low-mass embedded systems in key molecular tracers. Methods. The cold and warm chemical structures of two embedded Class 0 systems, IRAS 16293−2422 and VLA 1623−2417 were characterized through interferometric observations. DCO+, N2H+, and N2D+ were used to trace the spatial distribution and physics of the cold regions of the envelope, while c-C3H2 and C2H from models of the chemistry are expected to trace the warm (UV-irradiated) regions. Results. The two sources show a number of striking similarities and differences. DCO+ consistently traces the cold material at the disk-envelope interface, where gas and dust temperatures are lowered due to disk shadowing. N2H+ and N2D+, also tracing cold gas, show low abundances toward VLA 1623−2417, but for IRAS 16293−2422, the distribution of N2D+ is consistent with the same chemical models that reproduce DCO+. The two systems show different spatial distributions c-C3H2 and C2H. For IRAS 16293−2422, c-C3H2 traces the outflow cavity wall, while C2H is found in the envelope material but not the outflow cavity wall. In contrast, toward VLA 1623−2417 both molecules trace the outflow cavity wall. Finally, hot core molecules are abundantly observed toward IRAS 16293−2422 but not toward VLA 1623−2417. Conclusions. We identify temperature as one of the key factors in determining the chemical structure of protostars as seen in gaseous molecules. More luminous protostars, such as IRAS 16293−2422, will have chemical complexity out to larger distances than colder protostars, such as VLA 1623−2417. Additionally, disks in the embedded phase have a crucial role in controlling both the gas and dust temperature of the envelope, and consequently the chemical structure.

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