Ecosystem-based management of a Mediterranean urban wastewater system: A sensitivity analysis of the operational degrees of freedom

2014 ◽  
Vol 143 ◽  
pp. 80-87 ◽  
Author(s):  
Lluís Corominas ◽  
Marc B. Neumann
Keyword(s):  
Sensitivity Analysis ◽  
Degrees Of Freedom ◽  
Urban Wastewater ◽  
Ecosystem Based Management ◽  
System A

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

2020 ◽  
Author(s):  
Samuel C. Gill ◽  
David Mobley
Keyword(s):  
Monte Carlo ◽  
Ligand Binding ◽  
Binding Sites ◽  
Degrees Of Freedom ◽  
Dynamics Simulation ◽  
Hiv Integrase ◽  
Binding Modes ◽  
System A ◽  
Multiple Binding ◽  
Internal Degrees Of Freedom

<div>Sampling multiple binding modes of a ligand in a single molecular dynamics simulation is difficult. A given ligand may have many internal degrees of freedom, along with many different ways it might orient itself a binding site or across several binding sites, all of which might be separated by large energy barriers. We have developed a novel Monte Carlo move called Molecular Darting (MolDarting) to reversibly sample between predefined binding modes of a ligand. Here, we couple this with nonequilibrium candidate Monte Carlo (NCMC) to improve acceptance of moves.</div><div>We apply this technique to a simple dipeptide system, a ligand binding to T4 Lysozyme L99A, and ligand binding to HIV integrase in order to test this new method. We observe significant increases in acceptance compared to uniformly sampling the internal, and rotational/translational degrees of freedom in these systems.</div>

Structural Modification Simulation: Sensitivity Analysis and the Reanalysis of Modified Structure

1991 ◽  
Author(s):  
Debao Li ◽  
Fangze Li ◽  
Peiming Xu
Keyword(s):  
Sensitivity Analysis ◽  
Transfer Function ◽  
Coordinate Transformation ◽  
Degrees Of Freedom ◽  
Structural Modification ◽  
Function Analysis ◽  
Dump Truck ◽  
Analysis Method ◽  
Transfer Function Analysis ◽  
Dynamic Modification

Abstract This paper deals with the dynamic modification simulation of the structure. The expressions of sensitivity analysis of the system with non-proportional damping and proportional damping are derived at first. As for the reanalysis of modified structure, here we deal with the system to which the modification do not cause any change of the degrees of freedom. Transfer function analysis method and the method of twice coordinate transformation are expounded. As a successful example, the modification simulation of the frame of a dump truck is explained.

The development of the TRAP-97 software system. A sensitivity analysis

2006 ◽  
Vol 53 (1) ◽  
pp. 53-61 ◽  
Author(s):  
M. A. Bykov ◽  
S. I. Zaitsev ◽  
G. V. Alekhin ◽  
S. A. Kurbaev ◽  
A. P. Egorov ◽  
...  
Keyword(s):  
Sensitivity Analysis ◽  
Software System ◽  
System A

Integrated modelling of two xenobiotic organic compounds

2006 ◽  
Vol 54 (6-7) ◽  
pp. 213-221 ◽  
Author(s):  
E. Lindblom ◽  
K.V. Gernaey ◽  
M. Henze ◽  
P.S. Mikkelsen
Keyword(s):  
Organic Compounds ◽  
Fate And Transport ◽  
Process Models ◽  
Integrated Modelling ◽  
Biological Degradation ◽  
Urban Wastewater ◽  
Model Compounds ◽  
System A ◽  
Mass Flows ◽  
Wet Weather

This paper presents a dynamic mathematical model that describes the fate and transport of two selected xenobiotic organic compounds (XOCs) in a simplified representation of an integrated urban wastewater system. A simulation study, where the xenobiotics bisphenol A and pyrene are used as reference compounds, is carried out. Sorption and specific biological degradation processes are integrated with standardised water process models to model the fate of both compounds. Simulated mass flows of the two compounds during one dry weather day and one wet weather day are compared for realistic influent flow rate and concentration profiles. The wet weather day induces resuspension of stored sediments, which increases the pollutant load on the downstream system. The potential of the model to elucidate important phenomena related to origin and fate of the model compounds is demonstrated.

Sampling Error Correction Evaluated Using a Convective-Scale 1000-Member Ensemble

2019 ◽  
Vol 148 (3) ◽  
pp. 1229-1249 ◽  
Author(s):  
Tobias Necker ◽  
Martin Weissmann ◽  
Yvonne Ruckstuhl ◽  
Jeffrey Anderson ◽  
Takemasa Miyoshi
Keyword(s):  
Sensitivity Analysis ◽  
Data Assimilation ◽  
Error Correction ◽  
Degrees Of Freedom ◽  
Sampling Error ◽  
Lookup Table ◽  
Ensemble Prediction ◽  
Sampling Errors ◽  
Convective Scale ◽  
The Impact

Abstract State-of-the-art ensemble prediction systems usually provide ensembles with only 20–250 members for estimating the uncertainty of the forecast and its spatial and spatiotemporal covariance. Given that the degrees of freedom of atmospheric models are several magnitudes higher, the estimates are therefore substantially affected by sampling errors. For error covariances, spurious correlations lead to random sampling errors, but also a systematic overestimation of the correlation. A common approach to mitigate the impact of sampling errors for data assimilation is to localize correlations. However, this is a challenging task given that physical correlations in the atmosphere can extend over long distances. Besides data assimilation, sampling errors pose an issue for the investigation of spatiotemporal correlations using ensemble sensitivity analysis. Our study evaluates a statistical approach for correcting sampling errors. The applied sampling error correction is a lookup table–based approach and therefore computationally very efficient. We show that this approach substantially improves both the estimates of spatial correlations for data assimilation as well as spatiotemporal correlations for ensemble sensitivity analysis. The evaluation is performed using the first convective-scale 1000-member ensemble simulation for central Europe. Correlations of the 1000-member ensemble forecast serve as truth to assess the performance of the sampling error correction for smaller subsets of the full ensemble. The sampling error correction strongly reduced both random and systematic errors for all evaluated variables, ensemble sizes, and lead times.

scholarly journals QUANTUM FIELD THEORY ON CURVED BACKGROUNDS — A PRIMER

2013 ◽  
Vol 28 (17) ◽  
pp. 1330023 ◽  
Author(s):  
MARCO BENINI ◽  
CLAUDIO DAPPIAGGI ◽  
THOMAS-PAUL HACK
Keyword(s):  
Field Theory ◽  
Quantum Field Theory ◽  
Hilbert Space ◽  
Degrees Of Freedom ◽  
Algebraic Approach ◽  
Quantum Field Theories ◽  
Quantum Field ◽  
System A ◽  
Step Procedure ◽  
Free Fields

Goal of this paper is to introduce the algebraic approach to quantum field theory on curved backgrounds. Based on a set of axioms, first written down by Haag and Kastler, this method consists of a two-step procedure. In the first one, it is assigned to a physical system a suitable algebra of observables, which is meant to encode all algebraic relations among observables, such as commutation relations. In the second step, one must select an algebraic state in order to recover the standard Hilbert space interpretation of a quantum system. As quantum field theories possess infinitely many degrees of freedom, many unitarily inequivalent Hilbert space representations exist and the power of such approach is the ability to treat them all in a coherent manner. We will discuss in detail the algebraic approach for free fields in order to give the reader all necessary information to deal with the recent literature, which focuses on the applications to specific problems, mostly in cosmology.

Design Improvement by Sensitivity Analysis (DISA) Under Interval Uncertainty Using Multi-Objective Optimization

2009 ◽  
Author(s):  
J. Hamel ◽  
M. Li ◽  
S. Azarm
Keyword(s):  
Sensitivity Analysis ◽  
Interval Uncertainty ◽  
Minimal Amount ◽  
Engineering System ◽  
Objective Functions ◽  
Multi Objective Optimization ◽  
New Approach ◽  
Design Improvement ◽  
Multi Objective ◽  
System A

Uncertainty in the input parameters to an engineering system may not only degrade the system’s performance, but may also cause failure or infeasibility. This paper presents a new sensitivity analysis based approach called Design Improvement by Sensitivity Analysis (DISA). DISA analyzes the interval parameter uncertainty of a system and, using multi-objective optimization, determines an optimal combination of design improvements required to enhance performance and ensure feasibility. This is accomplished by providing a designer with options for both uncertainty reduction and, more importantly, slight design adjustments. The approach can provide improvements to a design of interest that will ensure a minimal amount of variation in the objective functions of the system while also ensuring the engineering feasibility of the system. A two stage sequential framework is used in order to effectively employ metamodeling techniques to approximate the analysis function of an engineering system and greatly increase the computational efficiency of the approach. This new approach has been applied to two engineering examples of varying difficulty to demonstrate its applicability and effectiveness.

An Emerging O(N) Model and Algorithm for Virtual Prototyping of Dynamics of Molecular Conformation

2008 ◽  
Author(s):  
Andrew Ries ◽  
Shanzhong Shawn Duan
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Conformation ◽  
Molecular System ◽  
Equations Of Motion ◽  
Integration Step ◽  
Computational Costs ◽  
System A ◽  
Hard Constraints ◽  
Solution Of Equations ◽  
Computationally Intensive

Molecular dynamics is effective for nano-scale phenomenon analysis. There are two major computational steps associated with computer simulation of dynamics of molecular conformation and they are the calculation of the interatomic forces and the formation and solution of the equations of motion. Currently, these two computational steps are treated separately, but in this paper an O(N) (order N) procedure is presented for an integration between these computational steps. For computational costs associated with calculating the interatomic forces, an internal coordinate method (ICM) approach is used for determining potentials due to both the bonding and non-bonding interactions. Thus, the potential gradients can be expressed as a combination of the potential in absolute and relative coordinates. For computational costs associated with the formation and solution of the equations of motion for the system, a constraint method that is used in computational multibody dynamics is utilized. This frees some degrees of freedom so that Kane’s method can be applied for the recursive formation and solution of equations of motion for the atomistic molecular system. Because the inclusion of lightly excited high frequency degrees of freedom, such as inter-atomic oscillations and rotation about double bonds would force the use of very small integration step sizes, holonomic constraints are introduced to freeze these “uninteresting” degrees of freedom. By introducing these hard constraints the time scale can be appropriately sized for to provide a less computationally intensive dynamic simulation of molecular conformation. The algorithm developed improves computational speed significantly when compared with any traditional O(N3) procedure.

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