Evaluation of β-Amino Acid Replacements in Protein Loops: Effects on Conformational Stability and Structure
Abstract not provided
Mortenson, David E.↗
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Using a Dynamic Substructuring Approach to Model the Effects of Acoustic Damping in Coupled Acoustic-Structure Systems
Acoustic-structure coupling can substantially alter the frequency response of air-filled structures. Coupling effects typically manifest as two resonance peaks at frequencies above and below the resonant frequency of the uncoupled structural system. In this study, a dynamic substrucuring approach is applied to a simple acoustic-structure system to expose how the system response depends on the damping in the acoustic subsystem. Parametric studies show that as acoustic damping is increased, the frequencies and amplitudes of the coupled resonances in the structural response undergo a sequence of changes. For low levels of acoustic damping, the two coupled resonances have amplitudes approximating the corresponding in vacuo resonance. As acoustic damping is increased, resonant amplitudes decrease dramatically while the frequency separation between the resonances tends to increase slightly. When acoustic damping is increased even further, the separation of the resonant frequencies decreases below their initial separation. Finally, at some critical value of acoustic damping, one of the resonances abruptly disappears, leaving just a single resonance. Counterintuitively, increasing acoustic damping beyond this point tends to increase the amplitude of the remaining resonance peak. Finally, these results have implications for analysts and experimentalists attempting to understand, mitigate, or otherwise compensate for the confounding effects of acoustic-structure coupling in fluid-filled test structures.
42 ENGINEERING↗
Effect of Monomer Structure on Curing Behavior, CO2 Solubility, and Gas Permeability of Ionic Liquid-Based Epoxy-Amine Resins and Ion-Gels
New imidazolium- and pyrrolidinium-based bis(epoxide)-functionalized ionic liquid (IL) monorners were synthesized: and reacted with multifunctional amine monomers to produce cross-linked, epoxy-amine poly(ionic liquid) (PIL) resins and PIL/IL ion-gel membranes. The length and chemical nature (i.e., alkyl versus ether) between the irrildazolium group and epokitie groups were studied to determine their effects on CO2 affinity. The CO2 uptake (millimoles per gram) of the epoxy amine resins (between 0.1 and 1 mmol/g) was found to depend predominately on the epoxide-to-amine ratio and the bis(epoxide) IL molecular weight. The effect of using a primary versus a secondary amine-containing multifunctional monoiner was also assessed for the resin-synthesis. Secondary amines can increase CO2 permeability but also increase the iime required for biS(epoxide) coriversion. When either the epoxide or athine monomer structure is changed, the CO2 solubility and permeability of the resulting PIL resins and ion-sel membranes can be tuned.
McDanel, WM↗
External photoevaporation of the solar nebula. II. Effects on disk structure and evolution with non-uniform turbulent viscosity due to the magnetorotational instability
The structure and evolution of protoplanetary disks, especially the radial flows of gas through them, are sensitive to a number of factors. One that has been considered only occasionally in the literature is external photoevaporation by far-ultraviolet (FUV) radiation from nearby, massive stars, despite the fact that nearly half of disks will experience photoevaporation. Another effect apparently not considered in the literature is a spatially and temporally varying value of α in the disk (where the turbulent viscosity ν is α times the sound speed C times the disk scale height H). Here we use the formulation of Bai and Stone to relate α to the ionization fraction in the disk, assuming turbulent transport of angular momentum is due to the magnetorotational instability. We calculate the ionization fraction of the disk gas under various assumptions about ionization sources and dust grain properties. Disk evolution is most sensitive to the surface area of dust. We find that typically α ≲ 10{sup −5} in the inner disk (<2 AU), rising to ∼10{sup −1} beyond 20 AU. This drastically alters the structure of the disk and the flow of mass through it: while the outer disk rapidly viscously spreads, the inner disk hardly evolves; this leads to a steep surface density profile (Σ∝r{sup −〈p〉} with 〈p〉 ≈ 2–5 in the 5–30 AU region) that is made steeper by external photoevaporation. We also find that the combination of variable α and external photoevaporation eventually causes gas as close as 3 AU, previously accreting inward, to be drawn outward to the photoevaporated outer edge of the disk. These effects have drastic consequences for planet formation and volatile transport in protoplanetary disks.
79 ASTRONOMY AND ASTROPHYSICS↗
Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering
Organophosphorus (OP) compounds, including nerve agents and some pesticides, covalently bind to the catalytic serine of human acetylcholinesterase (hAChE), thereby inhibiting acetylcholine hydrolysis necessary for efficient neurotransmission. Oxime antidotes can reactivate the OP-conjugated hAChE, but reactivation efficiency can be low for pesticides, such as paraoxon (POX). Understanding structural and dynamic determinants of OP inhibition and reactivation can provide insights to design improved reactivators. Here, in this study, X-ray structures of hAChE with unaged POX, with POX and oximes MMB4 and RS170B, and with MMB4 are reported. A significant conformational distortion of the acyl loop was observed upon POX binding, being partially restored to the native conformation by oximes. Neutron vibrational spectroscopy combined with molecular dynamics simulations showed that picosecond vibrational dynamics of the acyl loop soften in the ~20–50 cm –1 frequency range. The acyl loop structural perturbations may be correlated with its picosecond vibrational dynamics to yield more comprehensive template for structure-based reactivator design.
59 BASIC BIOLOGICAL SCIENCES↗
Effect of glass structure on spin Hamiltonian parameters: Cu doped tellurite glasses
Cu-doped glasses with compositions [(70TeO{sub 2}−(30−x)ZnO−xPbO){sub 0.98}− (CuO){sub 0.02}] (x = 5, 10, 15, 20) were prepared using the melt quenching technique and characterized by EPR. Cu{sup 2+} ions are found to be in distorted oxygen octahedral cage and their corresponding spin Hamiltonian (splitting) parameters are deduced for all glasses as a function of increasing PbO. Finally, effect of the matrix on spin Hamiltonian parameters of Cu{sup 2+} ions are correlated with the help of EPR and earlier Raman analysis.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Shell-structure and asymmetry effects in level densities
Level density [Formula: see text] is derived for a nuclear system with a given energy [Formula: see text], neutron [Formula: see text], and proton [Formula: see text] particle numbers, within the semiclassical extended Thomas–Fermi and periodic-orbit theory beyond the Fermi-gas saddle-point method. We obtain [Formula: see text], where [Formula: see text] is the modified Bessel function of the entropy [Formula: see text], and [Formula: see text] is related to the number of integrals of motion, except for the energy [Formula: see text]. For small shell structure contribution one obtains within the micro–macroscopic approximation (MMA) the value of [Formula: see text] for [Formula: see text]. In the opposite case of much larger shell structure contributions one finds a larger value of [Formula: see text]. The MMA level density [Formula: see text] reaches the well-known Fermi gas asymptote for large excitation energies, and the finite micro-canonical limit for low excitation energies. Fitting the MMA [Formula: see text] to experimental data on a long isotope chain for low excitation energies, due mainly to the shell effects, one obtains results for the inverse level density parameter [Formula: see text], which differs significantly from that of neutron resonances.
Physics↗
The Effect of Membrane Structure Prepared from Carboxymethyl Cellulose and Cellulose Nanofibrils for Cationic Dye Removal
Water-stable and eco-friendly membranes were fabricated from carboxymethyl cellulose (CMC) acting as anionic adsorbent and cellulose nanofibrils (CNFs) as strengthening filler by solvent- and unidirectional freeze-casting processes, both supported with simultaneous citric acid (CA) mediated cross-linking. Spectroscopic, thermogravimetric and potentiometric titration techniques were applied to evaluate the efficacy of the cross-linking as well as to quantify the processing-dependant surface charge. In addition, the CMC/CNF assembling and membrane porosity were identified microscopically as the combinatorial effect of components ratio and the applied fabrication technique. Finally, the membrane’s cationic dyes adsorption capacity and kinetic were evaluated depending on the dyes ionization constants, solution pH, and the contact time using batch equilibrium experiment, and further evaluated for filtration performance at optimal pH. The resulting, freeze-casted membranes demonstrate anisotropic to isotropic and highly (> 90%) porous structures with gradient pore sizes (from few nm up to 200 µm range). This provides relatively high and stable flux rates (150–190 kL/m{sup 2} h MPa) with ~ 100% cationic dye adsorption, fast dynamic (8.536–5.446 kg/g min) and capacity (1828–1398 g/kg), which highlight their potential in dead-end filtration technologies without need for additional separation step. The similar dye adsorption capacity was assessed for denser and nano-porous (< 50 nm) solvent-casted membranes, however, with much lower and time-declining flux rates (100–10 L/m{sup 2} h MPa), demonstrating their potential usage in spiral wound-cross-flow modules. Both types of membranes anyhow showed high dye removal capacity (≥ 90%) even after 4th (solvent-casted) and 50th (freeze-casted) reusing cycle, present a high-value alternative to commercial activated carbons or other bio-nano-absorbents.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Luminescence of Ce 3+ -Doped MB 2 Si 2 O 8 (M = Sr, Ba): A Deeper Insight into the Effects of Electronic Structure and Stokes Shift
A series of Sr 1 -2x Ce x Na x B 2 Si 2 O 8 and Ba 1-2x Ce x K x B 2 Si 2 O 8 (x = 0.005, 0.01, 0.02, 0.04, 0.06, 0.08) samples were synthesized by a high-temperature solid-state reaction. The low temperature excitation, emission, and fluorescence decay spectra together demonstrated that all spectral bands arise from the Ce 3+ ions located at only one kind of lattice site. The first-principles calculations of the structural and electronic properties of pure and Ce 3+ 2 Si 2 O 8 (M = Sr, Ba) were performed, and the obtained results were used for understanding the structural changes after doping and identification of the observed position of the host absorption bands. The measured 4f-5d excitation and emission spectra of Ce3+ ions doped in MB 2 Si 2 O 8 were analyzed and simulated in the framework of the crystal-field (CF) theory. The electron-phonon coupling effect generally ignored in most studies published so far was also taken into account by applying the configurational coordinate model. The validity of such a combined insight into the 5d CF energy level positions and the Stokes shift has been confirmed by analyzing the dependence of the Ce 3+</sup spectroscopic properties on the dopant concentration. In addition, the influence of temperature on the luminescent properties of the studied samples was also explored and is discussed.
Peng, Qi↗
Thickness effect on the structural and electrical properties of poly-SiGe films
Graphical abstract: - Highlights: • Stress and Young's modulus of poly-SiGe film are linked to the grain columnar structure. • The above properties remain unchanged for poly-SiGe films thicker than 40 nm. • The point of transition is close to the electron mean free path for SiGe. • Both the resistivity and Hall mobility follow a similar trend. - Abstract: As lateral dimensions of electromechanical devices are scaled down to length scales comparable to electron mean free paths, the influence of thickness effect on their properties becomes sine qua non. This paper presents a detailed study of thickness effect on the Young's modulus, residual stress, resistivity and Hall mobility of ultrathin poly-Si{sub 11}Ge{sub 89} films deposited by low pressure chemical vapour deposition. The Young's moduli for the films thicker than ∼40 nm are close to the bulk value (135 GPa) while those of the thinner films are much lower. The reduction in resistivity and subsequent improved Hall mobility as thickness increases are discussed in light of surface morphology which is evident from atomic microscopy images. The near constant values of Young's modulus, resistivity and Hall mobility for the films thicker than ∼40 nm are attributed to the columnar grain structure as confirmed by the transmission electron microscopy images.
36 MATERIALS SCIENCE↗
Orbital structure of the effective pairing interaction in the high-temperature superconducting cuprates
The nature of the effective interaction responsible for pairing in the high-temperature superconducting cuprates remains unsettled. This question has been studied extensively using the simplified single-band Hubbard model, which does not explicitly consider the orbital degrees of freedom of the relevant CuO 2 planes. Here, we use a dynamical cluster quantum Monte Carlo approximation to study the orbital structure of the pairing interaction in the three-band Hubbard model, which treats the orbital degrees of freedom explicitly. We find that the interaction predominately acts between neighboring copper orbitals, but with significant additional weight appearing on the surrounding bonding molecular oxygen orbitals. By explicitly comparing these results to those from the simpler single-band Hubbard model, our study provides strong support for the single-band framework for describing superconductivity in the cuprates.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Effect of Local Structural Distortions on Antiferroelectric–Ferroelectric Phase Transition in Dilute Solid Solutions of K x Na 1– x NbO 3
The fundamental principles that govern antiferroelectric (AFE)–ferroelectric (FE) transitions are not well understood for many solid solutions of perovskite compounds. For example, crystal chemical considerations based on the average Goldschmidt tolerance factor or ionic polarizability do not precisely predict the boundary between the AFE and FE phases in dilute solid solutions of alkali niobates, such as K x Na 1– x NbO 3 ( x ≤ 0.02). Here, based on detailed structural analysis from neutron total scattering experiments, we provide insights about how the relative local distortions around the A- and B-sites of the ABO 3 perovskite structure affect the AFE/FE order of the average crystallographic phases in K x Na 1– x NbO 3 . Specifically, we show that a higher (lower) ratio of B-site-centered distortions over A-site-centered distortions drives transition toward a long-range FE (AFE) phase, which is based on a competition between the long-range polarizing field of the Nb–O dipoles and the disordering effect of local distortions around the A-site. Our study provides a predictive tool for designing complex solid-solution perovskites with tunable (anti)ferroelectric polarization properties, which can be of interest for various energy-related applications such as high-density energy storage and solid-state cooling.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Erratum to: Nonuniversal Scaling Behavior of Conductivity Peak Widths in the Quantum Hall Effect in InGaAs/InAlAs Structures
The name of the third author should read E. V. Ilchenko.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Band structure and carrier effective masses of boron arsenide: Effects of quasiparticle and spin-orbit coupling corrections
We describe the fundamental electronic and optical properties of the high-thermal-conductivity III–V semiconductor boron arsenide (BAs) using density functional and many body perturbation theory including quasiparticle and spin-orbit coupling corrections. We discover that the fundamental bandgap is indirect with a value of 2.049 eV, while the minimum direct gap has a value of 4.135 eV. We calculate the carrier effective masses and report smaller values for the holes than the electrons, indicating higher hole mobility and easier p-type doping. The small difference between the static and high frequency dielectric constants suggests that BAs is only weakly ionic. We also observe that the imaginary part of the dielectric function exhibits a strong absorption peak, which corresponds to parallel bands in the band structure. Our estimated exciton binding energy of 43 meV indicates that excitons are relatively stable against thermal dissociation at room temperature. Our work gives theoretical insights into the fundamental electronic properties of BAs to guide experimental characterization and device applications.
36 MATERIALS SCIENCE↗
Effects of Molecular and Electronic Structures in CoOx/CeO2 Catalysts on NO Reduction by CO
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99 GENERAL AND MISCELLANEOUS↗
Effect of polymer structure and material properties on mechanochemical reaction environments for polymer recycling
Plastic waste accumulation necessitates innovative recycling approaches to achieve sustainability goals. Mechanochemical depolymerization offers a solvent-free, energy-efficient route to convert polymers into valuable monomers. In addition to their chemical properties, the way that polymers absorb kinetic energy is a key parameter of any mechanochemical process. This perspective explores the principles underpinning mechanochemical recycling, emphasizing how deformation and localized transient heating mediate energy transfer between impacts and localized excitations. Key factors such as polymer crystallinity, molecular weight, viscoelasticity, and thermal effects are analyzed to elucidate their role in energy transfer mechanisms during ball milling. This work establishes a foundational framework for the design and optimization of mechanochemical recycling by connecting polymer response to mechanical energy with the intention to improve depolymerization efficiency. Future research opportunities are outlined to advance the integration of polymer science and mechanochemistry for scalable, sustainable plastic upcycling.
ball mill↗
Potential of Zero Charge and Its Temperature Derivative for Au(111) Electrode|Alkanethiol SAM|1.0 M Aqueous Electrolyte Solution Interfaces: Impact of Electrolyte Solution Ionic Strength and Its Effect on the Structure of the Modified Electrode|Electrolyte Solution Interface
In this study, we demonstrate how small and rapid temperature perturbations (produced by the indirect laser-induced temperature jump (ILIT) technique) of solid metal electrode|electrolyte solution interfaces may be used to determine the potential of zero (total) charge (E pzc ) and its temperature derivative $$\left(\frac{dEpzc}{dT}\right)$$ of Au(111) electrode surfaces modified by alkanethiol self-assembled monolayers in contact with high ionic strength (i.e., 1.0 M) aqueous electrolyte solutions. The E pzc ’s measured for two different types of SAMs (made from either HS(CH 2 ) n-1 CH 3 (5 ≤ n ≤ 12, E pzc = -(0.99 ± 0.12) V vs SSCE) or HS(CH 2 ) n OH (3 ≤ n ≤ 16, E pzc = (0.46 ± 0.22) V vs SSCE)) are considerably different than those measured previously at much lower electrolyte solution ionic strengths. For mixed monolayers made from both HS(CH 2 ) n-1 CH 3 and HS(CH 2 ) n Fc (where Fc refers to ferrocene), the difference in Epzc decreases as a function of the surface concentration of the Fc moiety (i.e., [Fc]), and it completely disappears at a surprisingly small [Fc] (~4.0 × 10 –11 mol cm –2 ). These observations for the Au(111)|hydrophobic (neat and mixed) SAM|aqueous electrolyte solution interfaces, along with the surface potentials (g S ml(dip)) evaluated for the contacting electrolyte solution surfaces of these interfaces, are consistent with a structure for the water molecule components of these surfaces where there is a net orientation of the dipoles of these molecules. Accordingly, the negative (oxygen) ends of these molecules point toward the SAM surface. The positive values of g S ml(dip) evaluated for hydrophilic SAM (e.g., made from HS(CH 2 ) n OH)|aqueous electrolyte solution interfaces) also indicate that the structure of these interfaces is similar to that of the hydrophobic interfaces. However, g S ml(dip) decreases with increasing ionic strength for the hydrophilic interfaces, while it increases with increasing ionic strength for the hydrophobic interfaces. The data (and calculations) reported in the present work and other studies of hydrophobic (and hydrophilic)|aqueous solution interfaces are as yet insufficient to support a complete explanation for the effects of ionic strength observed in the present study. Nevertheless, an analysis based upon the value of $$\left(\frac{dEpzc}{dT}\right)$$ (= (0.51 ± 0.12) mV/K, essentially the same for SAMs made from both HS(CH 2 ) n-1 CH 3 and HS(CH 2 ) n OH), determined in the present study provides a further indication that upon formation of the SAM there is a partial charge transfer of electrons from the relevant gold atoms on the Au(111) surface to the sulfur atoms of the alkanethiols.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗