相关论文: Solute Effects on the Helix-Coil Transition
This work studies the influence of several compositional effects on thermal and reactive processes. First, the impact of using a fully compositional model in the context of thermal simulations is considered. Detailed phase behavior models…
In bilayer systems electron-hole (e-h) pairs with spatially separated components (i.e., with electrons in one layer and holes in the other) can be condensed to a superfluid state when the temperature is lowered. This article deals with the…
We compare two recently proposed methods for the characterization of phase transitions in small systems. The validity and usefulness of these approaches are studied for the case of the q=4 and q=5 Potts model, i.e. systems where a…
This contribution is a brief introduction to nonthermal effects related to modifications of the interatomic potential upon ultrafast excitation of the electronic system of solids, primarily focusing on the swift heavy ion track problem. We…
Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength…
Minimum model calculations on the co-action of hole vanishing Lifshitz transitions and correlation effects in ferropnictides are presented. The calculations predict non-Fermi-liquid behaviour and huge mass enhancements of the charge…
We study, both theoretically and experimentally, the features on the current-voltage characteristic of a highly transparent Josephson junction caused by transition of the superconducting leads to the normal state. These features appear due…
The effect of pairing correlation on transfer reaction below the Coulomb barrier is investigated qualitatively and quantitatively using a simplified version of the Time-Dependent Hartree-Fock + BCS approach. The effect of particle number…
This study of adsorption of normal alkanols at the oil/water interface with x-ray reflectivity and tensiometry demonstrates that the liquid to gas monolayer phase transition at the hexane/water interface is thermodynamically favorable only…
The change of sign with composition in aqueous mixtures of associating fluids is analysed by means of Molecular Dynamics simulations. The results obtained are in quantitative agreement with the experimental data in water-ethanol and…
In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemical processes. Presently, direct observation of the…
There is a large body of literature investigating the static and dynamic properties of polyelectrolytes due both to their widespread application in industrial processes and their ubiquitous presence in biology. Because of their highly…
The effect of solute, sodium deoxycholate bile salt (DOCNa), on the cooperativity of ordered-fluid, fosfolipid phase transition has been investigated by determining of the transition widths in multibilayer dispersions of the…
We present a molecular-dynamics study of the solvent reorganization energy of electron transfer in supercooled water. We observe a sharp decrease of the reorganization energy at a temperature identified as the temperature of structural…
We find that both continuous and discontinuous hexatic-liquid transitions can happen in the melting of two-dimensional solids of soft-core disks. For three typical model systems, Hertzian, harmonic, and Gaussian-core models, we observe the…
We study the thermodynamic behavior of a model protein with 54 amino acids that is designed to form a three-helix bundle in its native state. The model contains three types of amino acids and five to six atoms per amino acid, and has the…
Organic materials have attracted recent interest as thermoelectric (TE) converters due to their low cost and ease of fabrication. We examine the effects of disorder on the TE properties of semiconducting polymers based on the Gaussian…
Globular proteins as well as recently synthesized colloids engineered with differently charged surface regions have in common a reduced bonding valence and a complex interaction pattern dominated by like-charge attraction and…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
In biology, ligand mediated transitions (LMT), where the binding of a molecular ligand onto the binding site of a receptor molecule leads to a well-defined change in the conformation of the receptor, are often referred to as 'the second…