Polymer and Cell Dynamics: Multiscale Modeling and Numerical Simulations

Emmanuel Promayon
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Polymer and Cell Dynamics

From the journal: Soft Matter. Continuum- and particle-based modeling of shapes and dynamics of red blood cells in health and disease. You have access to this article. Please wait while we load your content Something went wrong. Try again? Cited by. Back to tab navigation Download options Please wait Article type: Tutorial Review. DOI: Continuum- and particle-based modeling of shapes and dynamics of red blood cells in health and disease X. Li, P.

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Vlahovska and G. Search articles by author Xuejin Li. A remarkable feature of carbon is that it can adopt different forms.

Emmanuel Promayon

For centuries, graphite and diamond have been the only known crystalline forms of carbon. Since the discovery of fullerenes in the 80s of the last century, however, a completely new "world of carbon" has been unfolding before the eyes of scientists, and a multitude of previously unknown carbon structures have been discovered.

Most of these new structures are "nano-materials", meaning that their size is on the scale of the nano-meter. Because of their unusual mechanical and electronic properties, carbon-based nano-materials are expected to have a major impact on technology. It is hard to predict First-order phase transitions, such as condensation or crystallization, start with nucleation.

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This refers to the spontaneous formation of a microscopic amount of the new phase, a so-called nucleus, due to thermal fluctuations. If such a nucleus exceeds a critical size it has a high probability to grow all the way to macroscopic dimensions.

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Such methodology provides information about thermodynamic and kinetic properties, together with strain development during phase separation. How to work with the Fraunhofer IWM. This probably provides a very realistic and quite accurate representation of the actual cathode. Indeed, enabling precise control of material arrangement and distribution in the electrodes is of paramount importance for designing the next generation of battery electrodes. As time progresses, the outer sheets further undulate and, through the formation of a solitary wave that propagates along the clay platelet, intercalation occurs in the remainder of the tactoid as well f. The model highlighted the importance of designing electrodes having an appropriate compromise between high surface area small pore size and large pore radius slow degradation rate of active surface Figure Both situations serve to enhance favorable clay—polymer interactions.

Although this process is reasonably well understood from a phenomenological perspective, more insight on the molecular mechanism is required to actively control the process. This Thesis investigates the molecular mechanism of nucleation for various model systems by means of numerical many-particle simulations. A particular emphasis is on the physical aspects of homogeneous and heterogeneous nucleation, which refers to the absence or presence, respectively, of foreign objects such as seeds or surfaces.

Some of the results of these chapters are potentially applicable to the design of novel materials or to protein crystallization for structure determination. Another focus of this Thesis is on various aspects of the numerical simulation. In particular, it is shown that graphic processing units for designed 3D video games can be programmed to significantly speed up a molecular dynamics simulation.

The photoactive yellow protein PYP is a widely used model protein. It is a typical, easy to study, example of photoactive and other signalling proteins. For this reason, PYP has been studied extensively using experiments and simulations. PYP is triggered by UV light: this starts the photocycle, in which the protein changes its shape to transduct the signal to its bacterial host.

The photocycle consists of several steps and starts with the excitation and isomerisation of the chromophore.

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This chromophore, p-coumaric acid pCA , is attached to the protein through the cysteine residue at position 69 via a thioester bond. It is deproto- nated; its negative charge is stabilised inside the protein by hydrogen bonds donated by tyrosine at position 42 and glutamic acid at position A positively charged arginine at position 52 is in plane with the chromophore ring and provides extra stabilisation as well.

The research presented in this thesis mainly considers the results of meso-scopic computer simulations on polymer solutions.


This can be broken down into two parts, namely computer simulations and the behaviour of polymer chains in solution. Consequently, in the first two chapters we give an introduction to these topics. First, in chapter 1, we try to do this on a very basic level. We aim to make these concepts accessible to non-experts. Next, in chapter 2, we discuss the topics in more detail. In this chapter we describe for instance how and why we use a dissipative ideal gas coupled to a Lowe-Andersen thermostat as our simulation method.

From Theory to Engineering to Practice

Polymer and cell dynamics play an important role in processes like tumor growth, metastasis, embryogenesis, immune reactions and regeneration. This volume. Polymer and Cell Dynamics: Multiscale Modelling and Numerical Simulations ( Mathematics and Biosciences in Interaction) Softcover reprint of the original 1st.

Furthermore, we introduce some of the important concepts in polymer physics, for instance the Gaussian chain and the excluded volume effect. However, the mechanism by which the Fenton reaction occurs is not completely known, and there has been a long-lasting debate on the subject.

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Fenton's reagent is a rather strong but unspecific oxidation catalyst, and its main use is found in the oxidation of wastewater, besides several other industrial applications. Wolfgang et al. Brent et al. Show next xx.

Theory and Simulation: Polymer Mechanics

Read this book on SpringerLink cover old. Recommended for you. PAGE 1.