Search results for " surface"
showing 10 items of 2838 documents
Monte Carlo simulation of a lattice model for ternary polymer mixtures
1988
Monte Carlo studies of symmetrical polymer mixturesAB, modelled by selfavoiding walks withNA=NB=N steps on a simple cubic lattice, are presented for arbitrary concentrations of vacanciesφv in the range fromφv=0.2 toφv=0.8 and chain lengthsN≤64. We obtained the phase diagrams and the equation of state for three choices of the ratio ∈ / ∈AB (∈ being the energy between monomers of the same kind, ∈AB being the energy between different monomers). Flory-Huggins theory provides only a qualitative understanding of these results. If the equation of state is “fitted” with an effective Flory-Huggins parameterχeff, the latter turns out to be strongly dependent on both concentration and temperature.
Shear induced deformation of polystyrene coils in dilute solution from small angle neutron scattering
1985
The deformation of the overall conformation of polystyrene,Mw=280000 g/ mole in dilute solution in a constant shear gradient has been investigated by small angle neutron scattering (SANS).
Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers
2008
Based on CASPT2 results, the present contribution establishes for the first time that cytosine photodimer formation (CC) is mediated along the triplet and singlet manifold by a singlet-triplet crossing, (T1/S0)X, and by a conical intersection, (S1/S0)CI, respectively. The former can be accessed in a barrierless way from a great variety of photochemical avenues and exhibits a covalent single bond between the ethene C6-C6' carbon atoms of each monomer. The efficiency of the stepwise triplet mechanism, however, would be modulated by the effectiveness of the intersystem crossing mechanism. The results provide the grounds for the understanding of the potential photogenotoxicity of endogenous and…
Pore structure and function of synthetic nanopores with fixed charges: tip shape and rectification properties
2011
We present a complete theoretical study of the relationship between the structure (tip shape and dimensions) and function (selectivity and rectification) of asymmetric nanopores on the basis of previous experimental studies. The theoretical model uses a continuum approach based on the Nernst-Planck equations. According to our results, the nanopore transport properties, such as current-voltage (I-V) characteristics, conductance, rectification ratio, and selectivity, are dictated mainly by the shape of the pore tip (we have distinguished bullet-like, conical, trumpet-like, and hybrid shapes) and the concentration of pore surface charges. As a consequence, the nanopore performance in practical…
Monte Carlo simulation of block copolymers
2000
Monte Carlo simulations deal with crudely simplified but well-defined models and have the advantage that they treat the statistical thermodynamics of the considered model exactly (apart from statistical errors and problems due to finite size effects). Therefore, these simulations are well suited to test various approximate theories of block copolymer ordering, e.g. the self-consistent field theory. Recent examples of this approach include the study of block copolymer ordering at melt surfaces and confinement effects in thin films, adsorption of block copolymers at interfaces of unmixed homopolymer blends, the phase behavior of ternary mixtures of two homopolymers and their block copolymer, …
Effects of a macroscopic fixed charge inhomogeneity on some membrane transport properties
1991
Abstract The effects that a macroscopic fixed charge inhomogeneity exerts on some membrane transport properties have been theoretically analyzed. To this end, we introduce two particular inhomogeneous fixed charge distributions on the basis of previous experimental work, and the transport equations are assumed to be the Nernst-Planck equations. It is found that a macroscopic redistribution of a constant quantity of fixed charge groups can modify the observed transport properties, the two inhomogeneous membranes here considered exhibiting permselectivities different from those of otherwise identical homogeneous membranes. Although the main emphasis of the study is on the basic aspects of tra…
Modeling the chiral resolution ability of highly sulfated β-cyclodextrin for basic compounds in electrokinetic chromatography
2013
Abstract Despite the fact that extensive research in the field of enantioseparations by capillary electrophoresis has been carried out, it is difficult to predict whether a concrete chiral selector would be useful for the separation of a racemic compound. Hence, several experimental effort is necessary to test the abilities of individual chiral selectors, usually by trial and error procedures. Thus, the enantioseparation of a new racemate becomes a time- and money-consuming task. In this work, the ability of highly sulfated β-cyclodextrin (HS-β-CD) as chiral selector in electrokinetic chromatography (EKC) is modeled for the first time, using exclusively directly-available structural data of…
Quantum Chemical-Based Protocol for the Rational Design of Covalent Inhibitors.
2016
We propose a structure-based protocol for the development of customized covalent inhibitors. Starting from a known inhibitor, in the first and second steps appropriate substituents of the warhead are selected on the basis of quantum mechanical (QM) computations and hybrid approaches combining QM with molecular mechanics (QM/MM). In the third step the recognition unit is optimized using docking approaches for the noncovalent complex. These predictions are finally verified by QM/MM or molecular dynamic simulations. The applicability of our approach is successfully demonstrated by the design of reversible covalent vinylsulfone-based inhibitors for rhodesain. The examples show that our approach…
A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms
2005
The U+O chemi-ionization reaction has been investigated by quantum chemical methods. Potential-energy curves have been calculated for several electronic states of UO and UO+. Comparison with the available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemi-ionization reaction U+O -> UO++e(-) is proposed. The U+O and Sm+O chemi-ionization reactions are the first two metal-plus-oxidant chemi-ionization reactions to be studied theoretically in this way.
New state of matter: heavy-fermion systems, quantum spin liquids, quasicrystals, cold gases, and high temperature superconductors
2018
We report on a new state of matter manifested by strongly correlated Fermi systems including various heavy-fermion (HF) metals, two-dimensional quantum liquids such as $\rm ^3He$ films, certain quasicrystals, and systems behaving as quantum spin liquids. Generically, these systems can be viewed as HF systems or HF compounds, in that they exhibit typical behavior of HF metals. At zero temperature, such systems can experience a so-called fermion-condensation quantum phase transition (FCQPT). Combining analytical considerations with arguments based entirely on experimental grounds we argue and demonstrate that the class of HF systems is characterized by universal scaling behavior of their ther…