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<正>Coarse-graining of some sort is a fundamental and unavoidable step in any attempt to derive the classical mechanical behavior from the quantum formalism.We utilize the two-mode Bose-Hubbard model to illustrate how different coarse-grained systems can be naturally associated with a fixed quantum system if it is compatible with different dynamical algebras.Alternative coarse-grained systems generate different evolutions of the same physical quantities,and the difference becomes negligible only in the appropriate macro-limit. 相似文献
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某矿山金矿石样品中存在中粗颗粒金,颗粒金的存在将对分析样品的均匀性和代表性产生影响。通过棒磨、密封粉碎及盘磨等方式研究,选择出最优的样品加工方式,同时通过分析方法比对,选择出最优的样品分析方法。实验确定金矿石采用圆盘细碎机加工至样品粒度不大于0.074 mm,混匀后即获得分析试样。分析试样经王水消解后采用泡沫吸附进行富集,火焰原子吸收光谱法测定。通过研究,取得最优的金矿样品加工和分析方案,为某矿山提供了高品质的金储量评估数据。 相似文献
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Employing a simple hydrophobic-polar heteropolymer model, we compare thermodynamic quantities obtained from Andersen and Nosé-Hoover molecular dynamics as well as replica-exchange Monte Carlo methods. We find qualitative correspondence in the results, but serious quantitative differences using the Nosé-Hoover chain thermostat. For analyzing the deviations, we study different parameterizations of the Nosé-Hoover chain thermostat. Autocorrelations from molecular dynamics and Metropolis Monte Carlo runs are also investigated. 相似文献
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In [3] it was shown that a (real) signed measure on a cyclic coarse-grained quantum logic can be extended, as a signed measure,
over the entire power algebra. Later ([9]) this result was re-proved (and further improved on) and, moreover, the non-negative
measures were shown to allow for extensions as non-negative measures. In both cases the proof technique used was the technique
of linear algebra. In this paper we further generalize the results cited by extending group-valued measures on cyclic coarse-grained
quantum logics (or non-negative group-valued measures for lattice-ordered groups). Obviously, the proof technique is entirely
different from that of the preceding papers. In addition, we provide a new combinatorial argument for describing all atoms
of cyclic coarse-grained quantum logics. 相似文献
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As a polycation with diverse applications in biomedical and environmental engineering, polyethylenimine (PEI) can be synthesized with varying degrees of branching, polymerization, and can exist in different protonation states. There have been some interests in molecular modeling of PEI at all-atom or coarse-grained (CG) levels, but present CG models are limited to linear PEIs. Here we present the methodology to systematically categorize bond lengths, bond angles and dihedral angles, which allows us to model branched PEIs. The CG model was developed under the Martini scheme based on eight ~600 Da PEIs, with four different degree of branching at two different protonation states. Comparison of the CG model with all-atom simulations shows good agreement for both local (distributions for bonded interactions) and global (end-to-end distance, radius of gyration) properties, with and without salt. Compatibility of the PEI model with other CG bio-molecules developed under the Martini scheme will allow for large-scale simulations of many PEI-enabled processes. © 2018 Wiley Periodicals, Inc. 相似文献
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Thomas C. T. Michaels Lucie X. Liu Samo Curk Peter G. Bolhuis 《Molecular physics》2018,116(21-22):3055-3065
ABSTRACTProbing reaction mechanisms of supramolecular processes in soft and biological matter, such as protein aggregation, is inherently challenging. This is because these processes involve multiple molecular mechanisms that are associated with the rearrangement of large numbers of weak bonds, resulting in complex free energy landscapes with many kinetic barriers. Reaction rate measurements at different temperatures can offer unprecedented insights into the underlying molecular mechanisms. However, to be able to interpret such measurements, a key challenge is to establish which properties of the complex free energy landscapes are probed by the reaction rate. Here, we present a reaction rate theory for supramolecular kinetics based on Kramers theory of diffusive reactions over multiple kinetic barriers. We find that reaction rates for protein aggregation are of the Arrhenius–Eyring type and that the associated activation energies probe only one relevant barrier along the respective free energy landscapes. We apply this advancement to interpret, in experiments and in coarse-grained computer simulations, reaction rates of amyloid aggregation in terms of molecular mechanisms and associated thermodynamic signatures. These results suggest a practical extension of the concept of rate-determining steps for complex supramolecular processes and establish a general platform for probing the underlying energy landscape using kinetic measurements. 相似文献