265 research outputs found
Phase Separation of Saturated and Mono-unsaturated Lipids as determined from a Microscopic Model
A molecular model is proposed of a bilayer consisting of fully saturated DPPC
and mono unsaturated DOPC. The model not only encompasses the constant density
within the hydrophobic core of the bilayer, but also the tendency of chain
segments to align. It is solved within self-consistent field theory. A model
bilayer of DPPC undergoes a main chain transition to a gel phase, while a
bilayer of DOPC does not do so above zero degrees centigrade because of the
double bond which disrupts order. We examine structural and thermodynamic
properties of these membranes and find our results in reasonable accord with
experiment. In particular, order-parameter profiles are in good agreement with
NMR experiments. A phase diagram is obtained for mixtures of these lipids in a
membrane at zero tension. The system undergoes phase separation below the
main-chain transition temperature of the saturated lipid. Extensions to the
ternary DPPC, DOPC, and cholesterol system are outlined.Comment: 29 pages, 4 figures, 1 table. revised versio
Extended conformations of isolated molecular bottle-brushes:Influence of side-chain topology
A Monte Carlo study is presented to discuss the influence of the side-chain topology on the enhancement of the persistence length of a molecular bottle-brush in a dilute athermal solution due to the excluded volume interactions between the side chains. The structures investigated consisted of freely jointed backbones of 100 hard spheres (beads) of diameter 1 to which 50 equally flexible side chains were grafted. The diameter of the side-chain beads was varied from 1 to 3 in the same units. For every given size of the side-chain bead, the length of the side chains was varied from 4 to 20 beads. The ratio between the persistence length and the bottle-brush diameter, which is the determining factor for lyotropic behavior of conventional semi-flexible chains, was found to be almost independent of the side-chain length. At the same time, it was found to increase considerably with increasing size of the side-chain beads, suggesting that by a proper choice of the chemistry lyotropic behavior of molecular bottle-brushes due to excluded-volume interactions between the side chains might be achieved. Moreover, relatively short side chains can be used since the side-chain length has only a minor influence on the ratio between the persistence length and the diameter. These findings are in a good agreement with recent experimental observations
Calculation of the Phase Behavior of Lipids
The self-assembly of monoacyl lipids in solution is studied employing a model
in which the lipid's hydrocarbon tail is described within the Rotational
Isomeric State framework and is attached to a simple hydrophilic head.
Mean-field theory is employed, and the necessary partition function of a single
lipid is obtained via a partial enumeration over a large sample of molecular
conformations. The influence of the lipid architecture on the transition
between the lamellar and inverted-hexagonal phases is calculated, and
qualitative agreement with experiment is found.Comment: to appear in Phys.Rev.
Structure and dynamics of nanoconfined water and aqueous solutions
This review is devoted to discussing recent progress on the structure, thermodynamic, reactivity, and dynamics of water and aqueous systems confined within different types of nanopores, synthetic and biological. Currently, this is a branch of water science that has attracted enormous attention of researchers from different fields interested to extend the understanding of the anomalous properties of bulk water to the nanoscopic domain. From a fundamental perspective, the interactions of water and solutes with a confining surface dramatically modify the liquid's structure and, consequently, both its thermodynamical and dynamical behaviors, breaking the validity of the classical thermodynamic and phenomenological description of the transport properties of aqueous systems. Additionally, man-made nanopores and porous materials have emerged as promising solutions to challenging problems such as water purification, biosensing, nanofluidic logic and gating, and energy storage and conversion, while aquaporin, ion channels, and nuclear pore complex nanopores regulate many biological functions such as the conduction of water, the generation of action potentials, and the storage of genetic material. In this work, the more recent experimental and molecular simulations advances in this exciting and rapidly evolving field will be reported and critically discussed
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