Search results for "Biomolecule"

"Table 2" of "Measurements of the charge asymmetry in top-quark pair production in the dilepton final state at $\sqrt{s}=8$ TeV with the ATLAS detect…

2017

Unfolded distribution for the inclusive $\Delta|y|$ observable in the fiducial volume.

Fold interaction and wavelength selection in 3D models of multilayer detachment folding

2014

Abstract Many fold-and-thrust belts are dominated by folding and exhibit a fairly regular fold-spacing. Yet, in map-view, the aspect ratio of doubly-plunging anticlines varies considerably from very elongated, and sometimes slightly curved, cylindrical folds to nearly circular, dome-like structures. In addition, the fold spacing often varies significantly around an average value. So far, it remains unclear whether these features are consistent with a folding instability. Therefore, we here study the dynamics of multilayer detachment folding, process by which shortening can be accommodated in thin-skinned fold-and-thrust belts. We start by analysing the physics of this process by using both …

Stability of thin polymer films: influence of solvents.

2004

The interface and surface properties and the wetting behavior of polymer-solvent mixtures are investigated using Monte Carlo simulations and self-consistent field calculations. We carry out Monte Carlo simulations in the framework of a coarse-grained bead-spring model using short chains (oligomers) of N(P)=5 beads and a monomeric solvent, N(S)=1. The self-consistent field calculations are based on a simple phenomenological equation of state for compressible binary mixtures and we employ Gaussian chain model. The bulk behavior of the polymer-solvent mixture belongs to type III in the classification of van Konynenburg and Scott [Phil. Trans. R. Soc. London, Ser. A 298, 495 (1980)]. It is char…

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.

Towards the Quantitative Prediction of the Phase Behavior of Polymer Solutions by Computer Simulation

2009

The phase diagram of polymer solutions (cf. e.g. alkanes dissolved in supercritical carbon dioxide) is complicated, since there are four control parameters (temperature, pressure, monomer volume fraction, chain length of the polymer) and due to the interplay of liquid-vapor transitions and fluid-fluid unmixing. As a result I very intricate phase diagram topologies can result. An attempt to develop coarse-1 grained models that can deal with this task will be described. As usual, the polymers I will be modelled as off-lattice bead-spring chains, where several chemical monomers I are integrated into one effective bond, torsional degrees of freedom being dis-I regarded. But also a coarse-graine…

Effect of the phase behaviour of the solvent–antisolvent systems on the gas–antisolvent-crystallisation of paracetamol

2005

Abstract The influence of the phase behaviour of the solvent–antisolvent system on the process conditions for the gas–antisolvent process is investigated. The two fluids are modelled by the Peng–Robinson equation of state while the dissolved solid is described by a Clapeyron-type approach. Based on the correlation of the ternary system, a liquid–liquid immiscibility region has been found which hinders the proper crystallisation of the solute. A thorough investigation of the binary solvent–antisolvent system by the global phase diagram methods yields a criterion for the proper choice of the solvent. The crucial property turns out to be the distance of the solvent–antisolvent system from the …

Structure and dynamics of polymer brushes near the Θ point: A Monte Carlo simulation

1992

Grafted polymer layers under variable solvent conditions are studied by Monte Carlo simulations using the bond fluctuation model. Structural information such as monomer density profiles, brush thickness, mean‐square displacement of monomers, and positions of the monomers along the chain are obtained for temperatures above, at, and below the Θ point. In particular, the scaling of the brush thickness is formulated and verified by the simulation data. At the Θ point, more extensive simulations are performed to investigate the structural and dynamical properties. While the brush thickness at the Θ point agrees very well with the scaling and self‐consistent field predictions, the latter deviate …

Structure and Matrix Isolation Infrared Spectrum of Formyl Fluoride Dimer:  Blue-Shift of the C−H Stretching Frequency

2006

Infrared spectroscopy (IR) of formyl fluoride (HCOF) dimer is studied in low-temperature argon and krypton matrixes. New IR absorptions, ca. 17 cm(-1) blue shifted from the monomer C-H stretching fundamental, are assigned to the HCOF dimer. The MP2/6-311++G calculations were utilized to define structures and harmonic frequencies of various HCOF dimers. Among the four optimized structures, the dimer having two C-H...O hydrogen bonds possesses strongest intermolecular bonding. The calculated harmonic frequencies of this dimer structure are shifted from the monomer similarly as observed in the experiment. Thus, we suggest that the experimentally observed blue shifted C-H bands belong to the di…

1982

The molecular weight distribution (MWD) of a high polymer is calculated from a weakly perturbed Zimm-plot of the classical light scattering on dilute solutions of Gaussian polymer coils (theta state). A typical Zimm-plot is simulated corresponding to the measurements of high accuracy as would be obtained by using the laser photometer described by Hack and Meyerhoff. The accuracy as published by these authors for small dissymmetries is used. Two numerical methods for calculating the MWD are briefly described and tested, both using an empirical formula for the Laplace image of the calculated MWD.

Conformational Changes of a Single Semiflexible Macromolecule Near an Adsorbing Surface: A Monte Carlo Simulation

2009

The properties of a single semiflexible chain tethered to a planar surface with a long-ranged attractive potential are studied by means of Monte Carlo simulations. We employ the bond fluctuation lattice model and the Wang-Landau sampling technique. We present the diagram of states for semiflexible chains consisting of N = 64 and 128 monomer units as a function of temperature T and strength of the adsorption potential, epsilon(w), and also compare this with the diagram of states for flexible chains of these two lengths. The diagram of states consists of the regions of a coil, liquid globule, solid isotropic globule, adsorbed coil, and quasi-two-dimensional solid globule with nematic bond ord…