Search results for "Static"

Statika plaknē

1934

Statika telpā: lekcijas

1935

Macroscopic capillarity without a constitutive capillary pressure function

2006

This paper challenges the foundations of the macroscopic capillary pressure concept. The capillary pressure function, as it is traditionally assumed in the constitutive theory of two-phase immiscible displacement in porous media, relates the pressure difference between nonwetting and wetting fluid to the saturation of the wetting fluid. The traditional capillary pressure function neglects the fundamental difference between percolating and nonpercolating fluid regions as first emphasized in R. Hilfer [Macroscopic equations of motion for two phase flow in porous media, Phys. Rev. E 58 (1998) 2090]. The theoretical approach proposed here starts from residual saturations as the volume fractions…

Study of the thermo-mechanical performances of the IFMIF-EVEDA Lithium Test Loop target assembly

2012

Abstract Within the framework of the IFMIF R&D program and in close cooperation with ENEA-Brasimone, at the Department of Energy of the University of Palermo a research campaign has been launched to investigate the thermo-mechanical behavior of the target assembly under both steady state and start-up transient conditions. A theoretical approach based on the finite element method (FEM) has been followed and a well-known commercial code has been adopted. A realistic 3D FEM model of the target assembly has been set-up and optimized by running a mesh independency analysis. A proper set of loads and boundary conditions, mainly concerned with radiation heat transfer between the target assembly ex…

Molecular recognition of naphthalene diimide ligands by telomeric quadruplex-DNA: the importance of the protonation state and mediated hydrogen bonds.

2016

In depth Monte Carlo conformational scans in combination with molecular dynamics (MD) simulations and electronic structure calculations were applied in order to study the molecular recognition process between tetrasubstituted naphthalene diimide (ND) guests and G-quadruplex (G4) DNA receptors. ND guests are a promising class of telomere stabilizers due to which they are used in novel anticancer therapeutics. Though several ND guests have been studied experimentally in the past, the protonation state under physiological conditions is still unclear. Based on chemical intuition, in the case of N-methyl-piperazine substitution, different protonation states are possible and might play a crucial …

Exploiting Pressure To Induce a "Guest-Blocked" Spin Transition in a Framework Material.

2016

A new functionalized 1,2,4-triazole ligand, 4-[(E)-2-(5-methyl-2-thienyl)vinyl]-1,2,4-triazole (thiome), was prepared to assess the broad applicability of strategically producing multistep spin transitions in two-dimensional Hofmann-type materials of the type [FeIIPd(CN)4(R-1,2,4-trz)2]·nH2O (R-1,2,4-trz = a 4-functionalized 1,2,4-triazole ligand). A variety of structural and magnetic investigations on the resultant framework material [FeIIPd(CN)4(thiome)2]·2H2O (A·2H2O) reveal that a high-spin (HS) to low-spin (LS) transition is inhibited in A·2H2O due to a combination of guest and ligand steric bulk effects. The water molecules can be reversibly removed with retention of the porous host f…

Diffusion of ionic and non-ionic contrast agents in articular cartilage with increased cross-linking--contribution of steric and electrostatic effect…

2013

Abstract Objective To investigate the effect of threose-induced collagen cross-linking on diffusion of ionic and non-ionic contrast agents in articular cartilage. Design Osteochondral plugs (O=6mm) were prepared from bovine patellae and divided into two groups according to the contrast agent to be used in contrast enhanced computed tomography (CECT) imaging: (I) anionic ioxaglate and (II) non-ionic iodixanol. The groups I and II contained 7 and 6 sample pairs, respectively. One of the paired samples served as a reference while the other was treated with threose to induce collagen cross-linking. The equilibrium partitioning of the contrast agents was imaged after 24h of immersion. Fixed char…

Electrostatic Contribution to the Surface Pressure of Charged Monolayers Containing Polyphosphoinositides

2008

Structural and functional studies of lateral heterogeneity in biological membranes have underlined the importance of membrane organization in biological function. Most inquiries have focused on steric determinants of membrane organization, such as headgroup size and acyl-chain saturation. This manuscript reports a combination of theory and experiment that shows significant electrostatic contributions to surface pressures in monolayers of phospholipids where the charge spacing is smaller than the Bjerrum length. For molecules with steric cross sections typical of phospholipids in the cell membrane (approximately 50 A(2)), only polyphosphoinositides achieve this threshold. The most abundant s…

Local control of antibody binding to hapten-presenting interfaces: Steric and electrostatic interaction

1991

The binding of labeled antibodies to hapten substituted monolayers at the air/water interface has been studied by means of fluorescence microscopy. Haptens with various spacer lengths between the epitope and a hydrocarbon chain, anchoring the molecule to the interface, have been synthesized. With DMPC,a unspecific binding has been shown to predominate over specific binding due to electrostatic interactions. At high surface pressures the bound antibody is detached because of steric interference with the lipid head groups. Due to a reduction of electrostatic interactions, no unspecific binding is observed to monolayers of cholesterol, which carries a small dipole moment. Mixed monolayers of c…

Energy interactions in amyloid-like fibrils from NNQQNY.

2014

We use large-scale MP2 calculations to analyze the interactions appearing in amyloid fibers, which are difficult to determine experimentally. To this end, dimers and trimers of the hexapeptide NNQQNY from the yeast prion-like protein Sup35 were considered as model systems. We studied the energy interactions present in the three levels of organization in which the formation of amyloid fibrils is structured. The structural changes in the hydrogen bonds were studied too. It was found that the most energetic process is the formation of the β-sheet, which is equally due to both hydrogen bonds and van der Waals interactions. The aromatic rings help stabilize these aggregates through stacking of t…