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2,203 result(s) for "model Hamiltonian"
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Novel Insights into Enzymatic Thermostability: The “Short Board” Theory and Zero‐Shot Hamiltonian Model
Understanding the mechanism underlying thermostabilization in naturally stable enzymes and enhancing the thermostability of unstable enzymes are crucial aspects in enzyme engineering. Despite the development of various engineering methods, there remains substantial scope for improvement. In this study, a novel concept termed as the “short board” theory is proposed, which conceptualizes proteins as barrels with each component representing a jagged board. Notably, optimizing modifications to the shortest board yields optimal enhancements in terms of thermostability performance. To validate this theory, α‐amylase, an industrial bulk enzyme with multiple domains, is employed as a model enzyme. The existence of “short boards” and their impact on thermostability modification are demonstrated at the domain, residue, and atomic levels through experimental confirmation using domain substitution. Furthermore, a novel thermostable design and prediction model called Zero‐Shot Hamiltonian (ZSH) is established and evaluated on α‐amylase. This coevolutionary approach based on thermostability and deep learning exhibits remarkable success exclusively when applied to enzymes with fixed short boards. The integration of the “short board” theory with the ZSH model presents an innovative tool for enhancing enzymatic thermostability. This study presents the “short board” theory to explain enzyme thermostability, drawing an analogy between proteins and barrels with uneven wood lengths. It proposes that enhancing the shortest board can lead to stability improvements. Validated using of α‐amylase, it employs a novel Zero‐Shot Hamiltonian model that integrates coevolution and deep learning techniques to advance enzymatic engineering.
The generalized Hamiltonian model for the shafting transient analysis of the hydro turbine generating sets
Traditional rotor dynamics mainly focuses on the steady- state behavior of the rotor and shafting. However, for systems such as hydro turbine generating sets (HTGS) where the control and regulation is frequently applied, the shafting safety and stabilization in transient state is then a key factor. The shafting transient state inevitably involves multiparameter domain, multifield coupling, and coupling dynamics. In this paper, the relative value form of the Lagrange function and its equations have been established by defining the base value system of the shafting. Taking the rotation angle and the angular speed of the shafting as a link, the shafting lateral vibration and generator equations are integrated into the framework of generalized Hamiltonian system. The generalized Hamiltonian control model is thus established. To make the model more general, additional forces of the shafting are taken as the input excitation in proposed model. The control system of the HTGS can be easily connected with the shafting model to form the whole simulation system of the HTGS. It is expected that this study will build a foundation for the coupling dynamics theory using the generalized Hamiltonian theory to investigate coupling dynamic mechanism among the shafting vibration, transient of hydro turbine generating sets, and additional forces of the shafting.
A Port-Hamiltonian Perspective on Dual Active Bridge Converters: Modeling, Analysis, and Experimental Validation
The operational stability and performance of dual active bridge (DAB) converters are dictated by an intricate coupling of electrical, magnetic, and thermal dynamics. Conventional modeling paradigms fail to capture these interactions, creating a critical gap between design predictions and real performance. A unified Port-Hamiltonian model (PHM) is developed, embedding nonlinear, temperature-dependent material physics within a single, energy-conserving structure. Derived from first principles and experimentally validated, the model reproduces high-frequency dynamics, including saturation-driven current spikes, with superior fidelity. The energy-based structure systematically exposes the converter’s stability boundaries, revealing not only thermal runaway limits but also previously obscured electro-thermal oscillatory modes. The resulting framework provides a rigorous foundation for the predictive co-design of magnetics, thermal management, and control, enabling guaranteed stability and optimized performance across the full operational envelope.
Conditions for the Existence of Eigenvalues of a Three-Particle Lattice Model Hamiltonian
In this article, we present a three-particle lattice model Hamiltonian , by making use nonlocal potential. The Hamiltonian under consideration acts as a tensor sum of two Friedrichs models which comprises a rank 2 perturbation associated with a system of three quantum particles on a d -dimensional lattice. The current study investigates the number of eigenvalues associated with the Hamiltonian. Furthermore, we provide the suitable conditions on the existence of eigenvalues localized inside, in the gap and below the bottom of the essential spectrum of .
Twist-stretch relations in nucleic acids
Nucleic acids are highly deformable helical molecules constantly stretched, twisted and bent in their biological functioning. Single molecule experiments have shown that double stranded (ds)-RNA and standard ds-DNA have opposite twist-stretch patterns and stretching properties when overwound under a constant applied load. The key structural features of the A-form RNA and B-form DNA helices are here incorporated in a three-dimensional mesoscopic Hamiltonian model which accounts for the radial, bending and twisting fluctuations of the base pairs. Using path integral techniques which sum over the ensemble of the base pair fluctuations, I compute the average helical repeat of the molecules as a function of the load. The obtained twist-stretch relations and stretching properties, for short A- and B-helical fragments, are consistent with the opposite behaviors observed in kilo-base long molecules.
Invariant-Parameterized Exact Evolution Operator for SU(2) Systems with Time-Dependent Hamiltonian
We report the step-by-step construction of the exact, closed and explicit expression for the evolution operator U(t) of a localized and isolated qubit in an arbitrary time-dependent field, which for concreteness we assume to be a magnetic field. Our approach is based on the existence of two independent dynamical invariants that enter the expression of SU(2) by means of two strictly related time-dependent, real or complex, parameters. The usefulness of our approach is demonstrated by exactly solving the quantum dynamics of a qubit subject to a controllable time-dependent field that can be realized in the laboratory. We further discuss possible applications to any SU(2) model, as well as the applicability of our method to realistic physical scenarios with different symmetry properties.
Hamiltonian Model for Electron Heating by Electromagnetic Waves during Magnetic Reconnection with a Strong Guide Field
Some recent published works have provided an exhaustive characterization of the plasma dynamics during magnetic reconnections in the presence of a magnetic guide field in MRX laboratory plasmas, including an assessment of the mechanisms that convert from magnetic energy to plasma kinetic energy. Among other results, the measurements indicate the existence of a correlation between the electron temperature and the generation of a spectrum of electric oscillations during the reconnection. In this work, we adapt to MRX conditions the well-known stochastic particle heating mechanism, frequently adopted in the astrophysical literature to justify ion heating by low-frequency large-amplitude electromagnetic waves. We show that, under MRX conditions. it may potentially provide a relevant contribution to electron energization.
Boron Nanotube Structure Explored by Evolutionary Computations
In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21 Å) and a broad range of surface densities of atoms. The computations are done using an evolutionary approach combined with a nearest-neighbors model Hamiltonian. For the most stable nanotubes, the number of 5-coordinated boron atoms is about 63% of the total number of atoms forming the nanotubes, whereas about 11% are boron vacancies. For hole densities smaller than about 0.22, the boron nanotubes exhibit randomly distributed hexagonal holes and are more stable than a flat stripe structure and a quasi-flat B36 cluster. For larger hole densities (>0.22), the boron nanotubes resemble porous tubular structures with hole sizes that depend on the surface densities of boron atoms.
Strong interlayer coupling in phosphorene/graphene van der Waals heterostructure: A first-principles investigation
Based on first-principles calculations within the framework of density functional theory, we study the electronic properties of phosphorene/graphene heterostructures. Band gaps with different sizes are observed in the heterostructure, and charges transfer from graphene to phosphorene, causing the Fermi level of the heterostructure to shift downward with respect to the Dirac point of graphene. Significantly, strong coupling between two layers is discovered in the band spectrum even though it has a van der Waals heterostructure. A tight-binding Hamiltonian model is used to reveal that the resonance of the Bloch states between the phosphorene and graphene layers in certain K points combines with the symmetry matching between band states, which explains the reason for the strong coupling in such heterostructures. This work may enhance the understanding of interlayer interaction and composition mechanisms in van der Waals heterostructures consisting of two-dimensional layered nanomaterials, and may indicate potential reference information for nanoelectronic and optoelectronic applications.