scholarly journals Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 771 ◽  
Author(s):  
Noura Dawass ◽  
Peter Krüger ◽  
Sondre K. Schnell ◽  
Othonas A. Moultos ◽  
Ioannis G. Economou ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Thermodynamic Limit ◽  
Finite Size ◽  
Surface Effects ◽  
System Size ◽  
Distribution Functions ◽  
Finite Systems ◽  
System Method ◽  
The One ◽  
The Relationship

Kirkwood-Buff (KB) integrals provide a connection between microscopic properties and thermodynamic properties of multicomponent fluids. The estimation of KB integrals using molecular simulations of finite systems requires accounting for finite size effects. In the small system method, properties of finite subvolumes with different sizes embedded in a larger volume can be used to extrapolate to macroscopic thermodynamic properties. KB integrals computed from small subvolumes scale with the inverse size of the system. This scaling was used to find KB integrals in the thermodynamic limit. To reduce numerical inaccuracies that arise from this extrapolation, alternative approaches were considered in this work. Three methods for computing KB integrals in the thermodynamic limit from information of radial distribution functions (RDFs) of finite systems were compared. These methods allowed for the computation of surface effects. KB integrals and surface terms in the thermodynamic limit were computed for Lennard–Jones (LJ) and Weeks–Chandler–Andersen (WCA) fluids. It was found that all three methods converge to the same value. The main differentiating factor was the speed of convergence with system size L. The method that required the smallest size was the one which exploited the scaling of the finite volume KB integral multiplied by L. The relationship between KB integrals and surface effects was studied for a range of densities.

MONTE CARLO STUDY OF ONE HOLE IN A QUANTUM ANTIFERROMAGNET

1992 ◽  
Vol 06 (05n06) ◽  
pp. 587-588
Author(s):  
S. Sorella
Keyword(s):  
Magnetic Field ◽  
Monte Carlo ◽  
Thermodynamic Limit ◽  
Quantum Monte Carlo ◽  
Finite Size ◽  
Monte Carlo Study ◽  
Mott Insulator ◽  
Trial Wavefunction ◽  
The One ◽  
Quantum Antiferromagnet

Using the standard Quantum Monte Carlo technique for the Hubbard model, I present here a numerical investigation of the hole propagation in a Quantum Antiferromagnet. The calculation is very well stabilized, using selected sized systems and special use of the trial wavefunction that satisfy the “close shell condition” in presence of an arbitrarily weak Zeeman magnetic field, vanishing in the thermodynamic limit. It will be shown in a forthcoming publication1 that the presence of this magnetic field does not affect thermodynamic properties for the half filled system. Then I have used the same selected sizes for the one hole ground state. I have investigated the question of vanishing or nonvanishing quasiparticle weight, in order to clarify whether the Mott insulator should behave just as conventional insulator with an upper and lower Hubbard band. By comparing the present finite size scaling with several techniques predicting a finite quasiparticle weight (see Fig.1) the data seem more consistent with a vanishing quasiparticle weight, i.e. , as recently suggested by P.W. Anderson2 the Hubbard-Mott insulator should be characterized by non-trivial excitations which cannot be interpreted in a simple quasi-particle picture. However it cannot be excluded , based only on numerical grounds, that a very small but non vanishing quasiparticle weight should survive in the thermodynamic limit.

Thermodynamic properties of a finite one-dimensional system of bosons with repulsive delta-function interaction

1995 ◽  
Vol 73 (3-4) ◽  
pp. 245-247
Author(s):  
K. L. Poon ◽  
K. Young ◽  
D. Kiang
Keyword(s):  
Thermodynamic Properties ◽  
Thermodynamic Limit ◽  
General Model ◽  
Finite Size ◽  
Delta Function ◽  
One Dimension ◽  
Dimensional System ◽  
One Dimensional ◽  
Finite Size Corrections

The thermodynamics of N bosons in a length L in one dimension, with repulsive delta-function interaction, is studied numerically for finite N, L. The results show the nature of finite-size corrections and how the thermodynamic limit is approached, and hopefully will be of some guidance in seeking the solution of a more general model.

scholarly journals Critical non-Hermitian skin effect

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Linhu Li ◽  
Ching Hua Lee ◽  
Sen Mu ◽  
Jiangbin Gong
Keyword(s):  
Thermodynamic Limit ◽  
Skin Effect ◽  
Finite Size ◽  
System Size ◽  
Critical Systems ◽  
Anomalous Scaling ◽  
Lattice Systems ◽  
New Class ◽  
Rlc Circuit ◽  
Zero Coupling

Abstract Critical systems represent physical boundaries between different phases of matter and have been intensely studied for their universality and rich physics. Yet, with the rise of non-Hermitian studies, fundamental concepts underpinning critical systems - like band gaps and locality - are increasingly called into question. This work uncovers a new class of criticality where eigenenergies and eigenstates of non-Hermitian lattice systems jump discontinuously across a critical point in the thermodynamic limit, unlike established critical scenarios with spectrum remaining continuous across a transition. Such critical behavior, dubbed the “critical non-Hermitian skin effect”, arises whenever subsystems with dissimilar non-reciprocal accumulations are coupled, however weakly. This indicates, as elaborated with the generalized Brillouin zone approach, that the thermodynamic and zero-coupling limits are not exchangeable, and that even a large system can be qualitatively different from its thermodynamic limit. Examples with anomalous scaling behavior are presented as manifestations of the critical non-Hermitian skin effect in finite-size systems. More spectacularly, topological in-gap modes can even be induced by changing the system size. We provide an explicit proposal for detecting the critical non-Hermitian skin effect in an RLC circuit setup, which also directly carries over to established setups in non-Hermitian optics and mechanics.

scholarly journals Beyond the thermodynamic limit: finite-size corrections to state interconversion rates

Quantum ◽  
2018 ◽  
Vol 2 ◽  
pp. 108 ◽  
Author(s):  
Christopher T. Chubb ◽  
Marco Tomamichel ◽  
Kamil Korzekwa
Keyword(s):  
Thermodynamic Limit ◽  
Size Effects ◽  
Heat Engine ◽  
Finite Size ◽  
Average Energy ◽  
System Size ◽  
Mathematical Framework ◽  
Single Shot ◽  
Final State ◽  
Finite Size Effects

Thermodynamics is traditionally constrained to the study of macroscopic systems whose energy fluctuations are negligible compared to their average energy. Here, we push beyond this thermodynamic limit by developing a mathematical framework to rigorously address the problem of thermodynamic transformations of finite-size systems. More formally, we analyse state interconversion under thermal operations and between arbitrary energy-incoherent states. We find precise relations between the optimal rate at which interconversion can take place and the desired infidelity of the final state when the system size is sufficiently large. These so-called second-order asymptotics provide a bridge between the extreme cases of single-shot thermodynamics and the asymptotic limit of infinitely large systems. We illustrate the utility of our results with several examples. We first show how thermodynamic cycles are affected by irreversibility due to finite-size effects. We then provide a precise expression for the gap between the distillable work and work of formation that opens away from the thermodynamic limit. Finally, we explain how the performance of a heat engine gets affected when one of the heat baths it operates between is finite. We find that while perfect work cannot generally be extracted at Carnot efficiency, there are conditions under which these finite-size effects vanish. In deriving our results we also clarify relations between different notions of approximate majorisation.

Finite-size effects in one-dimensional percolation: a verification of scaling theory

1979 ◽  
Vol 57 (4) ◽  
pp. 550-552 ◽  
Author(s):  
Stanley Greenspoon
Keyword(s):  
Finite Size ◽  
Scaling Theory ◽  
Finite Size Effects ◽  
One Dimensional ◽  
Finite Systems ◽  
Scaling Parameter ◽  
Percolation Probability ◽  
Percolation Problem ◽  
Law Of Corresponding States ◽  
The One

The critical behaviour of the one-dimensional percolation problem is studied for a large, but finite, number of sites, N, in the light of finite-size scaling theory. The functions of interest, G(p), P(p), and S(p), are shown to be expressible asymptotically in a form consistent with scaling theory, in terms of a scaling parameter proportional to N/ξ, ξ being the correlation length. A plausible quasi-critical percolation probability for finite systems is proposed, and quasi-criticality is shown to occur at a unique value of the scaling parameter, in accord with a previously discussed law of corresponding states for finite systems. The rounding and shift exponents are found to be given by θ = λ = 1.

HUBUNGAN KEPADATAN BIVALVIA DENGAN PARAMETER LINGKUNGAN DI PESISIR TANJUNG PURA KABUPATEN BANGKA TENGAH

2020 ◽  
Vol 13 (2) ◽  
pp. 112-121
Author(s):  
Sudiyar . ◽  
Okto Supratman ◽  
Indra Ambalika Syari
Keyword(s):  
Negative Impact ◽  
Principal Component ◽  
Environmental Parameters ◽  
Data Retrieval ◽  
Distribution Patterns ◽  
Random System ◽  
System Method ◽  
Relationship Of ◽  
The Relationship ◽  
Anadara Granosa

The destructive fishing feared will give a negative impact on the survival of this organism. This study aims to analyze the density of bivalves, distribution patterns, and to analyze the relationship of bivalves with environmental parameters in Tanjung Pura village. This research was conducted in March 2019. The systematic random system method was used for collecting data of bivalves. The collecting Data retrieval divided into five research stasions. The results obtained 6 types of bivalves from 3 families and the total is 115 individuals. The highest bivalve density is 4.56 ind / m², and the lowest bivalves are located at station 2,1.56 ind / m²,  The pattern of bivalve distribution in the Coastal of Tanjung Pura Village is grouping. The results of principal component analysis (PCA) showed that Anadara granosa species was positively correlated with TSS r = 0.890, Dosinia contusa, Anomalocardia squamosa, Mererix meretrix, Placamen isabellina, and Tellinella spengleri were positively correlated with currents r = 0.933.

Misreading Egypt

2018 ◽  
Author(s):  
Jesse Schotter
Keyword(s):  
New Media ◽  
Narrative Form ◽  
Experimental Film ◽  
Tower Of Babel ◽  
Avant Garde ◽  
Sergei Eisenstein ◽  
History Of ◽  
The One ◽  
The Relationship ◽  
Modern Technologies

The first chapter of Hieroglyphic Modernisms exposes the complex history of Western misconceptions of Egyptian writing from antiquity to the present. Hieroglyphs bridge the gap between modern technologies and the ancient past, looking forward to the rise of new media and backward to the dispersal of languages in the mythical moment of the Tower of Babel. The contradictory ways in which hieroglyphs were interpreted in the West come to shape the differing ways that modernist writers and filmmakers understood the relationship between writing, film, and other new media. On the one hand, poets like Ezra Pound and film theorists like Vachel Lindsay and Sergei Eisenstein use the visual languages of China and of Egypt as a more primal or direct alternative to written words. But Freud, Proust, and the later Eisenstein conversely emphasize the phonetic qualities of Egyptian writing, its similarity to alphabetical scripts. The chapter concludes by arguing that even avant-garde invocations of hieroglyphics depend on narrative form through an examination of Hollis Frampton’s experimental film Zorns Lemma.

Researching (with) Major Food Retailers

2015 ◽  
Vol 15 (3) ◽  
pp. 33-39 ◽  
Author(s):  
David Evans
Keyword(s):  
Food Systems ◽  
Academic Research ◽  
Social Scientists ◽  
Major Food ◽  
Food Retailers ◽  
Food Retailer ◽  
The One ◽  
The Uk ◽  
The Relationship ◽  
Opening Up

This paper considers the relationship between social science and the food industry, and it suggests that collaboration can be intellectually productive and morally rewarding. It explores the middle ground that exists between paid consultancy models of collaboration on the one hand and a principled stance of nonengagement on the other. Drawing on recent experiences of researching with a major food retailer in the UK, I discuss the ways in which collaborating with retailers can open up opportunities for accessing data that might not otherwise be available to social scientists. Additionally, I put forward the argument that researchers with an interest in the sustainability—ecological or otherwise—of food systems, especially those of a critical persuasion, ought to be empirically engaging with food businesses. I suggest that this is important in terms of generating better understandings of the objectionable arrangements that they seek to critique, and in terms of opening up conduits through which to affect positive changes. Cutting across these points is the claim that while resistance to commercial engagement might be misguided, it is nevertheless important to acknowledge the power-geometries of collaboration and to find ways of leveling and/or leveraging them. To conclude, I suggest that universities have an important institutional role to play in defining the terms of engagement as well as maintaining the boundaries between scholarship and consultancy—a line that can otherwise become quite fuzzy when the worlds of commerce and academic research collide.

Choice Of Technique And The Volume Of Saving (A Re-Examination Of The Cobb-Douglas Model)

1968 ◽  
Vol 8 (4) ◽  
pp. 606-617
Author(s):  
Mohammad Anisur Rahman
Keyword(s):  
Economic Development ◽  
Production Function ◽  
Development Policy ◽  
Social Goals ◽  
The Other ◽  
Economic Development Policy ◽  
Labour Intensity ◽  
The One ◽  
Choice Of Technique ◽  
The Relationship

The purpose of this paper is to re-examine the relationship between the degree of aggregate labour-intensity and the aggregate volume of saving in an economy where a Cobb-6ouglas production function in its traditional form can be assumed to give a good approximation to reality. The relationship in ques¬tion has an obviously important bearing on economic development policy in the area of choice of labour intensity. To the extent that and in the range where an increase in labour intensity would adversely affect the volume of savings, a con¬flict arises between two important social objectives, i.e., higher rate of capital formation on the one hand and greater employment and distributive equity on the other. If relative resource endowments in the economy are such that such a "competitive" range of labour-intensity falls within the nation's attainable range of choice, development planners will have to arrive at a compromise between these two social goals.

Bastard Feudalism and the Framing of Thirteenth-Century England

2018 ◽  
Author(s):  
Peter Coss
Keyword(s):  
Middle Ages ◽  
Thirteenth Century ◽  
Twelfth Century ◽  
The State ◽  
The Other ◽  
Great Work ◽  
Early Middle Ages ◽  
The One ◽  
The Relationship

In the introduction to his great work of 2005, Framing the Early Middle Ages, Chris Wickham urged not only the necessity of carefully framing our studies at the outset but also the importance of closely defining the words and concepts that we employ, the avoidance ‘cultural sollipsism’ wherever possible and the need to pay particular attention to continuities and discontinuities. Chris has, of course, followed these precepts on a vast scale. My aim in this chapter is a modest one. I aim to review the framing of thirteenth-century England in terms of two only of Chris’s themes: the aristocracy and the state—and even then primarily in terms of the relationship between the two. By the thirteenth century I mean a long thirteenth century stretching from the period of the Angevin reforms of the later twelfth century on the one hand to the early to mid-fourteenth on the other; the reasons for taking this span will, I hope, become clearer during the course of the chapter, but few would doubt that it has a validity.

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