scholarly journals Efficient Numerical Evaluation of Thermodynamic Quantities on Infinite (Semi-)classical Chains

2021 ◽  
Vol 182 (3) ◽  
Author(s):  
Christian B. Mendl ◽  
Folkmar Bornemann
Keyword(s):  
Transfer Operator ◽  
Classical System ◽  
Free Energy Density ◽  
Classical Particle ◽  
Thermodynamic Quantities ◽  
Nls Equation ◽  
Classical Systems ◽  
Particle Chain ◽  
Dynamics Simulations ◽  
Good Agreement

AbstractThis work presents an efficient numerical method to evaluate the free energy density and associated thermodynamic quantities of (quasi) one-dimensional classical systems, by combining the transfer operator approach with a numerical discretization of integral kernels using quadrature rules. For analytic kernels, the technique exhibits exponential convergence in the number of quadrature points. As demonstration, we apply the method to a classical particle chain, to the semiclassical nonlinear Schrödinger (NLS) equation and to a classical system on a cylindrical lattice. A comparison with molecular dynamics simulations performed for the NLS model shows very good agreement.

A HAMILTONIAN FORMALISM FOR CLASSICAL SYSTEMS INTERACTING WITH QUANTUM SYSTEMS

1999 ◽  
Vol 14 (33) ◽  
pp. 2287-2302 ◽  
Author(s):  
I. ANTONIOU ◽  
E. GUNZIG ◽  
P. NARDONE ◽  
G. P. PRONKO
Keyword(s):  
Quantum System ◽  
General Framework ◽  
Classical System ◽  
Hamiltonian Formalism ◽  
Quantum Systems ◽  
Quantum Spin ◽  
Classical Particle ◽  
Quantum Oscillator ◽  
Hamiltonian Flow ◽  
Classical Systems

We propose a general framework of the combined description of a classical system with a quantum system by representing the quantum system as a Hamiltonian field and defined the evolution of the whole system as Hamiltonian flow. We illustrate the general formalism in two cases, namely the classical particle coupled with a quantum oscillator and classical particle with quantum spin in electromagnetic field.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

Size-Dependent Elasticity of Silicon Nanowires

2009 ◽  
Vol 60-61 ◽  
pp. 315-319 ◽  
Author(s):  
W.W. Zhang ◽  
Qing An Huang ◽  
H. Yu ◽  
L.B. Lu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
First Principles ◽  
Si Nanowires ◽  
Size Dependent ◽  
Reconstructed Surfaces ◽  
Strain Relationship ◽  
Dynamics Simulations ◽  
Good Agreement

Molecular dynamics simulations are carried out to characterize the mechanical properties of [001] and [110] oriented silicon nanowires, with the thickness ranging from 1.05nm to 3.24 nm. The nanowires are taken to have ideal surfaces and (2×1) reconstructed surfaces, respectively. A series of simulations for square cross-section Si nanowires have been performed and Young’s modulus is calculated from energy–strain relationship. The results show that the elasticity of Si nanowires is strongly depended on size and surface reconstruction. Furthermore, the physical origin of above results is analyzed, consistent with the bond loss and saturation concept. The results obtained from the molecular dynamics simulations are in good agreement with the values of first-principles. The molecular dynamics simulations combine the accuracy and efficiency.

Computer-Generated Structural Models for a-Si:H

1988 ◽  
Vol 141 ◽  
Author(s):  
Laurent J. Lewis ◽  
Normand Mousseau ◽  
FranÇois Drolet
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Amorphous Silicon ◽  
Periodic Boundary ◽  
Hydrogenated Amorphous Silicon ◽  
Structural Models ◽  
Periodic Boundary Conditions ◽  
Dynamics Simulations ◽  
Hydrogenated Amorphous ◽  
Good Agreement

AbstractA new algorithm for generating fully-coordinated hydrogenated amorphous silicon models with periodic boundary conditions is presented. The hydrogen is incorporated into an a-Si matrix by a bond-switching process similar to that proposed by Wooten, Winer, and Weaire, making sure that four-fold coordination is preserved and that no rings with less than 5 members are created. After each addition of hydrogen, the structure is fully relaxed. The models so obtained, to be used as input to molecular dynamics simulations, are found to be in good agreement with experiment. A model with 12 at.% H is discussed in detail.

scholarly journals Structure and Vitamin D₃-Binding Affinity of Milk Proteins

2021 ◽  
Author(s):  
Muhammad Ali Naqvi
Keyword(s):  
Vitamin D ◽  
Milk Proteins ◽  
Sodium Caseinate ◽  
Intramolecular Interactions ◽  
Radius Of Gyration ◽  
Casein Micelle ◽  
Casein Phosphopeptide ◽  
Dynamics Simulations ◽  
Binding Mechanisms ◽  
Good Agreement

Two projects formed the basis of this thesis related to protein-vitamin D₃ (VD₃) binding mechanisms and efficacy. First, a method to characterize the binding of VD₃ to food-related macromolecules that may be used for enrichment of milk was devised. Results suggested that sodium caseinate and hydroxylpropyl-β-cyclodextrin could effectively bind VD₃ and may be used as carriers. Secondly, molecular dynamics simulations were used to determine the conformation ensemble of the β-casein phosphopeptide (β-CPP). Radius of gyration, H-bonding, Ramachandran plot, and secondary structure were ascertained, and showed good agreement with simulations of other disordered pepitides as well as experimental data of β-CPP. Overall, this new binding assay now affords the ability to study interactions between macromolecules and vitamin D₃. As well, by performing simulations of a single casein peptide, important data needed to understand the intramolecular interactions and structure of β-casein (as well as the casein micelle) have be elucidated.

scholarly journals Mechanics of spontaneously formed nanoblisters trapped by transferred 2D crystals

2018 ◽  
Vol 115 (31) ◽  
pp. 7884-7889 ◽  
Author(s):  
Daniel A. Sanchez ◽  
Zhaohe Dai ◽  
Peng Wang ◽  
Arturo Cantu-Chavez ◽  
Christopher J. Brennan ◽  
...  
Keyword(s):  
Scaling Law ◽  
New Physics ◽  
Adhesion Energy ◽  
Work Of Adhesion ◽  
Fourth Power ◽  
Layered Systems ◽  
Simple Scaling ◽  
Dynamics Simulations ◽  
2D Crystals ◽  
Good Agreement

Layered systems of 2D crystals and heterostructures are widely explored for new physics and devices. In many cases, monolayer or few-layer 2D crystals are transferred to a target substrate including other 2D crystals, and nanometer-scale blisters form spontaneously between the 2D crystal and its substrate. Such nanoblisters are often recognized as an indicator of good adhesion, but there is no consensus on the contents inside the blisters. While gas-filled blisters have been modeled and measured by bulge tests, applying such models to spontaneously formed nanoblisters yielded unrealistically low adhesion energy values between the 2D crystal and its substrate. Typically, gas-filled blisters are fully deflated within hours or days. In contrast, we found that the height of the spontaneously formed nanoblisters dropped only by 20–30% after 3 mo, indicating that probably liquid instead of gas is trapped in them. We therefore developed a simple scaling law and a rigorous theoretical model for liquid-filled nanoblisters, which predicts that the interfacial work of adhesion is related to the fourth power of the aspect ratio of the nanoblister and depends on the surface tension of the liquid. Our model was verified by molecular dynamics simulations, and the adhesion energy values obtained for the measured nanoblisters are in good agreement with those reported in the literature. This model can be applied to estimate the pressure inside the nanoblisters and the work of adhesion for a variety of 2D interfaces, which provides important implications for the fabrication and deformability of 2D heterostructures and devices.

Experimental and Numerical Investigation on the Effects of the Seeding Properties on LDA Measurements

2005 ◽  
Vol 127 (3) ◽  
pp. 514-522 ◽  
Author(s):  
Angelo Algieri ◽  
Sergio Bova ◽  
Carmine De Bartolo
Keyword(s):  
Particle Size ◽  
High Performance ◽  
Laser Doppler Anemometry ◽  
Two Phase ◽  
Large Particles ◽  
Computational Fluid Dynamics Simulations ◽  
Influence Measurement ◽  
Dynamics Simulations ◽  
Commercial Device ◽  
Good Agreement

The characteristics of the seeding particles, which are necessary to implement the laser Doppler anemometry (LDA) technique, may significantly influence measurement accuracy. LDA data were taken on a steady-flow rig, at the entrance of the trumpet of the intake system of a high-performance engine head. Five sets of measurements were carried out using different seeding particles: samples of micro-balloons sieved to give three different size ranges (25–63μm,90–200μm, and standard as received from the manufacturer 1–200μm), smoke from a “home-made” sawdust burner (particle size ⩽1μm), and fog from a commercial device (particle size around 1μm). The LDA data were compared with the results of two-phase computational fluid dynamics simulations. The comparison showed a very good agreement between the experimental and numerical results and confirmed that LDA measurements with particle dimensions in the order of 1μm or less represent the actual gas velocity. On the contrary, quite large particles, which are often used because of their cost and cleanliness advantages, introduce non-negligible errors.

scholarly journals Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics

2018 ◽  
Vol 115 (32) ◽  
pp. 8093-8098 ◽  
Author(s):  
Jacob I. Monroe ◽  
M. Scott Shell
Keyword(s):  
Surface Coverage ◽  
Chemical Potential ◽  
Water Dynamics ◽  
Hydration Water ◽  
Thermodynamic Quantities ◽  
Chemical Surface ◽  
Functional Dynamics ◽  
Water Diffusivity ◽  
Computational Discovery ◽  
Dynamics Simulations

The interactions of water with solid surfaces govern their apparent hydrophobicity/hydrophilicity, influenced at the molecular scale by surface coverage of chemical groups of varied nonpolar/polar character. Recently, it has become clear that the precise patterning of surface groups, and not simply average surface coverage, has a significant impact on the structure and thermodynamics of hydration layer water, and, in turn, on macroscopic interfacial properties. Here we show that patterning also controls the dynamics of hydration water, a behavior frequently thought to be leveraged by biomolecules to influence functional dynamics, but yet to be generalized. To uncover the role of surface heterogeneities, we couple a genetic algorithm to iterative molecular dynamics simulations to design the patterning of surface functional groups, at fixed coverage, to either minimize or maximize proximal water diffusivity. Optimized surface configurations reveal that clustering of hydrophilic groups increases hydration water mobility, while dispersing them decreases it, but only if hydrophilic moieties interact with water through directional, hydrogen-bonding interactions. Remarkably, we find that, across different surfaces, coverages, and patterns, both the chemical potential for inserting a methane-sized hydrophobe near the interface and, in particular, the hydration water orientational entropy serve as strong predictors for hydration water diffusivity, suggesting that these simple thermodynamic quantities encode the way surfaces control water dynamics. These results suggest a deep and intriguing connection between hydration water thermodynamics and dynamics, demonstrating that subnanometer chemical surface patterning is an important design parameter for engineering solid−water interfaces with applications spanning separations to catalysis.

Thermal Conductivity of Amorphous and Crystalline SiO2 Nano-Films from Molecular Dynamics Simulations

2012 ◽  
Vol 501 ◽  
pp. 64-69 ◽  
Author(s):  
Yan He ◽  
Yuan Zheng Tang ◽  
Man Ding ◽  
Lian Xiang Ma
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Film Thickness ◽  
Molecular Dynamics Simulations ◽  
Grain Morphology ◽  
Nonequilibrium Molecular Dynamics ◽  
Calculated Temperature ◽  
Dynamics Simulations ◽  
Different Thickness ◽  
Good Agreement

Normal thermal conductivity of amorphous and crystalline SiO2nano-films is calculated by nonequilibrium molecular dynamics (NEMD) simulations in the temperature range from 100 to 700K and thicknesses from 2 to 6nm. The calculated temperature and thickness dependences of thermal conductivity are in good agreement with previous literatures. In the same thickness, higher thermal conductivity is obtained for crystalline SiO2nano-films. And more importantly, for amorphous SiO2nano-films, thickness can be any direction of x, y, z-axis without effect on the normal thermal conductivity, for crystalline SiO2nano-films, the different thickness directions obtain different thermal conductivity results. The different results of amorphous and crystalline SiO2nano-films simply show that film thickness and grain morphology will cause different effects on thermal conductivity.

Sign in / Sign up

Export Citation Format

Share Document