scholarly journals Estimating reciprocal partition functions to enable design space sampling

2020 ◽  
Vol 153 (20) ◽  
pp. 204102
Author(s):  
Alex Albaugh ◽  
Todd R. Gingrich
2021 ◽  
Author(s):  
Luis Salas Nunez ◽  
Jimmy C. Tai ◽  
Dimitri N. Mavris

2021 ◽  
Author(s):  
Laurens Voet ◽  
Prakash Prashanth ◽  
Raymond Speth ◽  
Jayant Sabnis ◽  
Choon Tan ◽  
...  

Author(s):  
Rubí Estela Morales-Salas ◽  
Daniel Montes-Ponce

A virtual learning environment is conceived as an interaction space that ease the realization of mediated activities by technology, in this case the internet; besides using multimedia materials, learning objects, social networks, among others; which have changed imminently the traditional education. In this article an instrument is proposed in a checklist format, to evaluate any platform that has interaction spaces such as a Virtual Learning Environment, in this case responding to four spaces or general indicators: information Space, Mediation / Interaction Space, Instructional Design Space and Exhibition Space. Criteria are used according to the interactions and activities carried out by the consultant and virtual student. These, in turn, come up from the analysis and interaction of the advisers achieved in the discussion forums and portfolio activities through collaborative work. It was situated as a qualitative research, with a descriptive nature since it is not limited to data collection only, but also it refers and analyzes the interaction of the advisers achieved in the discussion forums and portfolio activities through the collaborative work of the workshop course "Virtual Learning Environments" developed in a virtual learning environment.


Author(s):  
Rajesh Dubey ◽  
Udaya K. Chowdary ◽  
Venkateswarlu V.

A controlled release formulation of metoclopramide was developed using a combination of hypromellose (HPMC) and hydrogenated castor oil (HCO). Developed formulations released the drug over 20 hr with release kinetics following Higuchi model. Compared to HCO, HPMC showed significantly higher influence in controlling the drug release at initial as well as later phase. The difference in the influence can be explained by the different swelling and erosion behaviour of the polymers. Effect of the polymers on release was optimized using a face-centered central composite design to generate a predictable design space. Statistical analysis of the drug release at various levels indicated a linear effect of the polymers’ levels on the drug release. The release profile of formulations containing the polymer levels at extremes of their ranges in design space was found to be similar to the predicted release profile


Author(s):  
Sunita Gupta ◽  
Sakar Gupta ◽  
Dinesh Goyal

: A serious problem in Wireless Sensor Networks (WSNs) is to attain high-energy efficiency as battery is used to power and have limited stored energy. They can’t be suitably replaced or recharged. Appearance of renewable energy harvesting techniques and their combination with sensor devices gives Energy Harvesting Wireless Sensor Networks (EHWSNs). IoT is now becoming part of our lives, comforting simplifying our routines and work life. IoT is very popular . It connects together, computes, communicates and performs the required task. IoT is actually a network of physical devices or things that can interact with each other to share information. This paper gives an overview of WSN and IoT, related work, different ways of connecting WSN with internet, development of smart home, challenges for WSN etc. Next a Framework for performance optimization in IoT is given and QC-PC-MCSC heuristic is analyzed in terms of Energy Efficiency and Life Time of a sensor on Energy Latency Density Design Space, a topology management application that is power efficient. QC-PC-MCSC and QC-MCSC are compared for Energy Efficiency and Life Time of a sensor over energy latency density design space, a topology management application.


Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen

This chapter discusses an approximate approach—transition-state theory—to the calculation of rate constants for bimolecular reactions. A reaction coordinate is identified from a normal-mode coordinate analysis of the activated complex, that is, the supermolecule on the saddle-point of the potential energy surface. Motion along this coordinate is treated by classical mechanics and recrossings of the saddle point from the product to the reactant side are neglected, leading to the result of conventional transition-state theory expressed in terms of relevant partition functions. Various alternative derivations are presented. Corrections that incorporate quantum mechanical tunnelling along the reaction coordinate are described. Tunnelling through an Eckart barrier is discussed and the approximate Wigner tunnelling correction factor is derived in the limit of a small degree of tunnelling. It concludes with applications of transition-state theory to, for example, the F + H2 reaction, and comparisons with results based on quasi-classical mechanics as well as exact quantum mechanics.


Author(s):  
Peter Mann

This chapter focuses on Liouville’s theorem and classical statistical mechanics, deriving the classical propagator. The terms ‘phase space volume element’ and ‘Liouville operator’ are defined and an n-particle phase space probability density function is constructed to derive the Liouville equation. This is deconstructed into the BBGKY hierarchy, and radial distribution functions are used to develop n-body correlation functions. Koopman–von Neumann theory is investigated as a classical wavefunction approach. The chapter develops an operatorial mechanics based on classical Hilbert space, and discusses the de Broglie–Bohm formulation of quantum mechanics. Partition functions, ensemble averages and the virial theorem of Clausius are defined and Poincaré’s recurrence theorem, the Gibbs H-theorem and the Gibbs paradox are discussed. The chapter also discusses commuting observables, phase–amplitude decoupling, microcanonical ensembles, canonical ensembles, grand canonical ensembles, the Boltzmann factor, Mayer–Montroll cluster expansion and the equipartition theorem and investigates symplectic integrators, focusing on molecular dynamics.


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