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161.
We report on a novel extension of the recently introduced phase-field crystal (PFC) method [Elder, Phys. Rev. Lett. 88, 245701 (2002)10.1103/PhysRevLett.88.245701], which incorporates elastic interactions as well as crystal plasticity and diffusive dynamics. In our model, elastic interactions are mediated through wave modes that propagate on time scales many orders of magnitude slower than atomic vibrations but still much faster than diffusive time scales. This allows us to preserve the quintessential advantage of the PFC model: the ability to simulate atomic-scale interactions and dynamics on time scales many orders of magnitude longer than characteristic vibrational time scales. We demonstrate the two different modes of propagation in our model and show that simulations of grain growth and elastoplastic deformation are consistent with the microstructural properties of nanocrystals. 相似文献
162.
Dias CL Ala-Nissila T Karttunen M Vattulainen I Grant M 《Physical review letters》2008,100(11):118101
We elucidate the mechanism of cold denaturation through constant-pressure simulations for a model of hydrophobic molecules in an explicit solvent. We find that the temperature dependence of the hydrophobic effect induces, facilitates, and is the driving force for cold denaturation. The physical mechanism underlying this phenomenon is identified as the destabilization of hydrophobic contact in favor of solvent-separated configurations, the same mechanism seen in pressure-induced denaturation. A phenomenological explanation proposed for the mechanism is suggested as being responsible for cold denaturation in real proteins. 相似文献
163.
Maciej Wolborski Mietek Bakowski Armando Ortiz Viljami Pore Adolf Schner Mikko Ritala Markku Leskel Anders Halln 《Microelectronics Reliability》2006,46(5-6):743-755
Al2O3 films were deposited using atomic layer deposition (ALD) and ultrasonic spray pyrolysis (USP) methods on p- and n-type Si substrates, n-type 4H–SiC substrates and 4H–SiC diodes for passivation studies. UV exposure in N2 atmosphere and 5% HF treatment were used as two separate surface preparation procedures prior to Al2O3 deposition. The films deposited with USP technique contain a large amount of fixed negative charge and are vulnerable to water incorporation into the material. The Al2O3 film prepared by ALD method shows much better uniformity and less negative charge. Decrease of the leakage current in the 4H–SiC diodes is observed after Al2O3 passivation using both methods. 相似文献
164.
Eeva Heliövaara Henri Liljeqvist Dr. Mikko Muuronen Aleksi Eronen Karina Moslova Prof. Timo Repo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(34):8668-8672
Development of new, environmentally benign dissolution methods for metallic gold is driven by needs in the circular economy. Gold is widely used in consumer electronics, but sustainable and selective dissolution methods for Au are scarce. Herein, we describe a quantitative dissolution of gold in organic solution under mild conditions by using hydrogen peroxide as an oxidant. In the dissolution reaction, two thiol ligands, pyridine-4-thiol and 2-mercaptobenzimidazole, work in a cooperative manner. The mechanistic investigations suggest that two pyridine-4-thiol molecules form a complex with Au0 that can be oxidized, whereas the role of inexpensive 2-mercaptobenzimidazole is to stabilize the formed AuI species through a ligand exchange process. Under optimized conditions, the reaction proceeds vigorously and gold dissolves quantitatively in two hours. The demonstrated ligand-exchange mechanism with two thiols allows to drastically reduce the thiol consumption and may lead to even more effective gold dissolution methods in the future. 相似文献
165.
Dr. Scott Collins Dr. Anuj Joshi Prof. Mikko Linnolahti 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(62):15460-15471
Methylaluminoxane (MAO) activators have sheet structures which form ion-pairs on reaction of neutral donors such as octamethyltrisiloxane (OMTS). The ion-pairs can be detected by electrospray ionization mass spectrometry (ESI-MS) in polar media. The growth of these reactive precursors during hydrolysis of Me3Al can be monitored using ESI-MS. Density functional theory, combined with numerical simulation of growth, indicates that this process involves rapid formation of low MW oligomers, followed by assembly of these species into low MW sheets. These can grow through further addition of low MW oligomers or by fusion into larger sheets. The mechanism of these growth processes leads to the prediction that even-numbered sheets should be favored, and this surprising result is confirmed by ESI-MS monitoring experiments of both activator growth and MAO aging. 相似文献
166.
Mikko Stenlund 《Communications in Mathematical Physics》2014,325(3):879-916
Understanding the statistical properties of the aperiodic planar Lorentz gas stands as a grand challenge in the theory of dynamical systems. Here we study a greatly simplified but related model, proposed by Arvind Ayyer and popularized by Joel Lebowitz, in which a scatterer configuration on the torus is randomly updated between collisions. Taking advantage of recent progress in the theory of time-dependent billiards on the one hand and in probability theory on the other, we prove a vector-valued almost sure invariance principle for the model. Notably, the configuration sequence can be weakly dependent and non-stationary. We provide an expression for the covariance matrix, which in the non-stationary case differs from the traditional one. We also obtain a new invariance principle for Sinai billiards (the case of fixed scatterers) with time-dependent observables, and improve the accuracy and generality of existing results. 相似文献
167.
Francis J. Chung Petri Ola Mikko Salo Leo Tzou 《Annales de l'Institut Henri Poincaré (C) Analyse Non Linéaire》2018,35(3):605-624
In this article we consider an inverse boundary value problem for the time-harmonic Maxwell equations. We show that the electromagnetic material parameters are determined by boundary measurements where part of the boundary data is measured on a possibly very small set. This is an extension of earlier scalar results of Bukhgeim–Uhlmann and Kenig–Sjöstrand–Uhlmann to the Maxwell system. The main contribution is to show that the Carleman estimate approach to scalar partial data inverse problems introduced in those works can be carried over to the Maxwell system. 相似文献
168.
A bootstrapped switch, where the switch transistor gate as well as the bulk node track the input signal, is presented. The circuit utilising a PMOS switch device does not need a triple-well process and can thus be implemented in a standard CMOS technology. Simulations show 20 dB improved second harmonic compared to a conventional bootstrapped switch. 相似文献
169.
Hatanpää T Vehkamäki M Mutikainen I Kansikas J Ritala M Leskelä M 《Dalton transactions (Cambridge, England : 2003)》2004,(8):1181-1188
Cyclopentadienyl complexes Ba(C5Me5)2(THF)2 (1), Ba(C5Me5)2(A) (A = THF, dien, trien, diglyme, triglyme) (2-5), Ba(Pr(i)3C5H2)2(THF)2 (6), Ba(Bu(t)3C5H2)2(THF) (7), Ba(Me2NC2H4C5Me4)2 (8) and Ba(EtOC2H4C5Me4)2 (9) were prepared and characterised with TGA/SDTA, NMR and MS. Crystal structures of 2, 4, 5, 7, 8 and 9 are presented. All complexes prepared sublime under reduced pressure and complexes 1, 6 and 7 showed volatility also under atmospheric pressure. Complexes 1, 6 and 7 lose the coordinated THF when evaporated while complexes 2-5 are sublimable as complete molecules under reduced pressure. Complexes with bulky cyclopentadienyl ligands (6 and 7) are the most thermally stable and volatile among the prepared barocenes. X-ray structure determinations reveal that all the complexes studied are monomeric. Complexes 1, 7 and 8 were successfully tested in BaTiO3 thin film depositions by atomic layer deposition (ALD). 相似文献
170.
Sodium chlorite is an efficient stoichiometric oxidant in Sharpless asymmetric dihydroxylation. One sodium chlorite provides the reaction with the stoichiometric number of electrons and hydroxide ions needed to dihydroxylate two olefins without the consumption of any additional base. 100% conversion in sodium chlorite asymmetric dihydroxylation of styrene was achieved twice as fast as in the established Sharpless K(3)[Fe(CN)(6)] dihydroxylation. Even internal olefins were dihydroxylated fast with sodium chlorite without hydrolysis aids. Eight olefins were dihydroxylated to corresponding vicinal diols with yields and ees as good as those reported in the literature for other similar processes. 相似文献