scholarly journals Systems with Size and Energy Polydispersity: From Glasses to Mosaic Crystals

Entropy ◽  
2020 ◽  
Vol 22 (5) ◽  
pp. 570
Author(s):  
Itay Azizi ◽  
Yitzhak Rabin
Keyword(s):  
Low Temperatures ◽  
The Other ◽  
Interaction Parameters ◽  
2D Systems ◽  
Small Particles ◽  
Strength Of Interaction ◽  
High Interaction ◽  
Mosaic Crystals ◽  
Dynamics Simulations ◽  
Entropic Effects

We use Langevin dynamics simulations to study dense 2d systems of particles with both size and energy polydispersity. We compare two types of bidisperse systems which differ in the correlation between particle size and interaction parameters: in one system big particles have high interaction parameters and small particles have low interaction parameters, while in the other system the situation is reversed. We study the different phases of the two systems and compare them to those of a system with size but not energy bidispersity. We show that, depending on the strength of interaction between big and small particles, cooling to low temperatures yields either homogeneous glasses or mosaic crystals. We find that systems with low mixing interaction, undergo partial freezing of one of the components at intermediate temperatures, and that while this phenomenon is energy-driven in both size and energy bidisperse systems, it is controlled by entropic effects in systems with size bidispersity only.

scholarly journals Ideal Oscillation of a Hydrogenated Deformable Rotor in a Gigahertz Rotation–Translation Nanoconverter at Low Temperatures

Sensors ◽  
2020 ◽  
Vol 20 (7) ◽  
pp. 1969
Author(s):  
Bo Song ◽  
Jiao Shi ◽  
Jinbao Wang ◽  
Jianhu Shen ◽  
Kun Cai
Keyword(s):  
Molecular Dynamics ◽  
Low Temperatures ◽  
Rotational Frequency ◽  
The Other ◽  
Present System ◽  
Eccentric Rotation ◽  
Axial Oscillation ◽  
Axial Translation ◽  
Dynamics Simulations ◽  
Thermal Vibrations

It was discovered that large-amplitude axial oscillation can occur on a rotor with an internally hydrogenated deformable part (HDP) in a rotation–translation nanoconverter. The dynamic outputs of the system were investigated using molecular dynamics simulations. When an input rotational frequency (100 GHz > ω > 20 GHz) was applied at one end of the rotor, the HDP deformed under the centrifugal and van der Waals forces, which simultaneously led to the axial translation of the other end of the rotor. Except at too high an input rotational frequency (e.g., >100 GHz), which led to eccentric rotation and even collapse of the system, the present system could generate a periodic axial oscillation with an amplitude above 0.5 nm at a temperature below 50 K. In other ranges of temperature and amplitude, the oscillation dampened quickly due to the drastic thermal vibrations of the atoms. Furthermore, the effects of the hydrogenation scheme and the length of HDP on the equilibrium position, amplitude, and frequency of oscillation were investigated. The conclusions can be applied to the design of an ideal nano-oscillator based on the present rotation–translation converter model.

Parameterization of Divalent Cations for Coarse-Grained Simulations

2020 ◽  
Author(s):  
Florencia Klein ◽  
Daniela Cáceres-Rojas ◽  
Monica Carrasco ◽  
Juan Carlos Tapia ◽  
Julio Caballero ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Divalent Cations ◽  
Computational Cost ◽  
Data Bank ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Dynamics Simulations ◽  
Dynamical Description

<p>Although molecular dynamics simulations allow for the study of interactions among virtually all biomolecular entities, metal ions still pose significant challenges to achieve an accurate structural and dynamical description of many biological assemblies. This is particularly the case for coarse-grained (CG) models. Although the reduced computational cost of CG methods often makes them the technique of choice for the study of large biomolecular systems, the parameterization of metal ions is still very crude or simply not available for the vast majority of CG- force fields. Here, we show that incorporating statistical data retrieved from the Protein Data Bank (PDB) to set specific Lennard-Jones interactions can produce structurally accurate CG molecular dynamics simulations. Using this simple approach, we provide a set of interaction parameters for Calcium, Magnesium, and Zinc ions, which cover more than 80% of the metal-bound structures reported on the PDB. Simulations performed using the SIRAH force field on several proteins and DNA systems show that using the present approach it is possible to obtain non-bonded interaction parameters that obviate the use of topological constraints. </p>

scholarly journals Catalytic Conversion of n-C7 Asphaltenes and Resins II into Hydrogen Using CeO2-Based Nanocatalysts

Nanomaterials ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 1301
Author(s):  
Oscar E. Medina ◽  
Jaime Gallego ◽  
Sócrates Acevedo ◽  
Masoud Riazi ◽  
Raúl Ocampo-Pérez ◽  
...  
Keyword(s):  
Hydrogen Production ◽  
Low Temperatures ◽  
Gaseous Mixture ◽  
H2 Production ◽  
The Other ◽  
Hydrogen Release ◽  
Catalytic Gasification ◽  
Three Samples ◽  
Main Decomposition ◽  
Catalytic Capacity

This study focuses on evaluating the volumetric hydrogen content in the gaseous mixture released from the steam catalytic gasification of n-C7 asphaltenes and resins II at low temperatures (<230 °C). For this purpose, four nanocatalysts were selected: CeO2, CeO2 functionalized with Ni-Pd, Fe-Pd, and Co-Pd. The catalytic capacity was measured by non-isothermal (from 100 to 600 °C) and isothermal (220 °C) thermogravimetric analyses. The samples show the main decomposition peak between 200 and 230 °C for bi-elemental nanocatalysts and 300 °C for the CeO2 support, leading to reductions up to 50% in comparison with the samples in the absence of nanoparticles. At 220 °C, the conversion of both fractions increases in the order CeO2 < Fe-Pd < Co-Pd < Ni-Pd. Hydrogen release was quantified for the isothermal tests. The hydrogen production agrees with each material’s catalytic activity for decomposing both fractions at the evaluated conditions. CeNi1Pd1 showed the highest performance among the other three samples and led to the highest hydrogen production in the effluent gas with values of ~44 vol%. When the samples were heated at higher temperatures (i.e., 230 °C), H2 production increased up to 55 vol% during catalyzed n-C7 asphaltene and resin conversion, indicating an increase of up to 70% in comparison with the non-catalyzed systems at the same temperature conditions.

scholarly journals Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39676-39684 ◽  
Author(s):  
Yue Ma ◽  
Yuxiang Wang ◽  
Xuejian Deng ◽  
Guanggang Zhou ◽  
Sha Khalid ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Proton Conduction ◽  
Small Particles ◽  
Cluster Network ◽  
Mesoscale Structure ◽  
Dynamics Simulations

The blend morphologies evolve from disordered small particles to a regular PVDF cluster network, which were connected by SPEEK cylindrical channels.

Interaction Between Low Temperatures Spacers and Source Drain Extensions and Pockets for Both NMOS and PMOS of the 65 nm Node Technology

2006 ◽  
Vol 912 ◽  
Author(s):  
Nathalie Cagnat ◽  
Cyrille Laviron ◽  
Daniel Mathiot ◽  
Pierre Morin ◽  
Frédéric Salvetti ◽  
...  
Keyword(s):  
Oxide Layer ◽  
Hydrogen Content ◽  
Low Temperatures ◽  
Direct Contact ◽  
Fabrication Process ◽  
Experimental Results ◽  
The Other ◽  
Mos Transistors ◽  
Phosphorus Source ◽  
Activation Annealing

AbstractDuring the MOS transistors fabrication process, the source-drain extension areas are directly in contact with the oxide liner of the spacers stack. In previous works [1, 2, 3] it has been established that boron can diffuse from the source-drain extensions into the spacer oxide liner during the subsequent annealing steps, and that the amount of boron loss depends on the hydrogen content in the oxide, because it enhances B diffusivity in SiO2.In order to characterize and quantify the above phenomena, we performed test experiments on full sheet samples, which mimic either BF2 source-drain extensions over arsenic pockets implants, or BF2 pockets under arsenic or phosphorus source-drain extensions implants. Following the corresponding implants, the wafers were covered with different spacer stacks (oxide + nitride) deposited either by LPCVD, or PECVD. After appropriate activation annealing steps, SIMS measurements were used to characterize the profiles of the various dopants, and the corresponding dose loss was evaluated for each species.Our experimental results clearly evidence that LPCVD or PECVD spacer stacks have no influence on the arsenic profiles. On the other hand, phosphorus and boron profiles are affected. For boron profiles, each spacer type has a different influence. It is also shown that boron out-diffuses not only from the B doped source-drain extension in direct contact with the oxide layer, but also from the "buried" B pockets lying under n-doped source drain extension areas. All these results are discussed in term of the possible relevant mechanism.

scholarly journals The principal magnetic susceptibilities of neodymium sulphate octahydrate at low temperatures

1939 ◽  
Vol 170 (941) ◽  
pp. 266-271 ◽  
Keyword(s):  
Low Temperatures ◽  
Room Temperature ◽  
Energy Levels ◽  
Constant Factor ◽  
The Other ◽  
Crystalline Field ◽  
Cubic Symmetry ◽  
The Subject ◽  
The Difference ◽  
The One

The magnetic and other related properties of neodymium sulphate have been the subject of numerous investigations in recent years, but there is still a remarkable conflict of evidence on all the essential points. The two available determinations of the susceptibility of the powdered salt at low temperatures, those of Gorter and de Haas (1931) from 290 to 14° K and of Selwood (1933) from 343 to 83° K both fit the expression X ( T + 45) = constant over the range of temperature common to both, but the constants are not the same and the susceptibilities at room temperature differ by 11%. The fact that the two sets of results can be converted the one into the other by multiplying throughout by a constant factor suggested that the difference in the observed susceptibilities was due to some error of calibration. It could, however, also be due to the different purity of the samples examined though the explanation of the occurrence of the constant factor is then by no means obvious. From their analysis of the absorption spectrum of crystals of neodymium sulphate octahydrate Spedding and others (1937) conclude that the crystalline field around the Nd+++ ion is predominantly cubic in character since they find three energy levels at 0, 77 and 260 cm. -1 .* Calculations of the susceptibility from these levels reproduce Selwood’s value at room temperature but give no agreement with the observations-at other temperatures. On the other hand, Penney and Schlapp (1932) have shown that Gorter and de Haas’s results fit well on the curve calculated for a crystalline field of cubic symmetry and such a strength that the resultant three levels lie at 0, 238 and 834 cm. -1 , an overall spacing almost three times as great as Spedding’s.

Determination of Small Bone Particles in Meat

1968 ◽  
Vol 51 (6) ◽  
pp. 1175-1177 ◽  
Author(s):  
Robert M Hill ◽  
B D Hites
Keyword(s):  
Carbon Tetrachloride ◽  
Meat Products ◽  
The Other ◽  
Small Particles ◽  
Bone Content ◽  
Bone Particles ◽  
Small Bone ◽  
Good Agreement

Abstract Very small particles of bone can be separated from ground meats and meat products by the following procedure: The bulk of the meat is solubilized by digestion with papain and the bone is separated from the other nondigestible material according to its ability to settle in a carbon tetrachloride: acetone mixture. Turkey samples with widely varying bone content were analyzed, with good agreement between duplicate samples.

scholarly journals Sarin and Air Permeation Through a Nanoporous Graphene

MRS Advances ◽  
2020 ◽  
Vol 5 (27-28) ◽  
pp. 1475-1482
Author(s):  
Marco A. Maria ◽  
Alexandre F. Fonseca
Keyword(s):  
Room Temperature ◽  
Initial Pressure ◽  
Chemical Warfare Agent ◽  
The Other ◽  
Graphene Nanosheet ◽  
Different Temperatures ◽  
Nanoporous Graphene ◽  
Dynamics Simulations ◽  
And Storage ◽  
Air Permeation

ABSTRACTSarin gas is a dangerous chemical warfare agent (CWA). It is a nerve agent capable of bringing a person to death in about 15 minutes. A lethal concentration of sarin molecules in air is about 30 mg/m3. Experimental research on this gas requires very careful safety protocols for handling and storage. Therefore, theoretical and computational studies on sarin gas are very welcome and might provide important safe guides towards the management of this lethal substance. In this work, we investigated the interactions between sarin, air and nanoporous graphene, using tools of classical molecular dynamics simulations. Aiming to cast some light in the possible sarin selective filtration by graphene, we designed a bipartite simulation box with a porous graphene nanosheet placed at the middle. Sarin and air molecules were initially placed only on one side of the box so as to create an initial pressure towards the passage of both to the other side. The box dimensions were chosen so that the hole in the graphene was the only possible way through which sarin and air molecules can get to the other side of the box. The number of molecules that passed through the hole in graphene was monitored during 10 ns of simulation and the results for different temperatures were compared. The results show that, as far as the size of the holes are small, van der Waals forces between graphene and the molecules play a significant role on keeping sarin near graphene, at room temperature.

Effects of Dopants on the Nucleation and Growth of NiSi2 on Silicon

1987 ◽  
Vol 94 ◽  
Author(s):  
S. W. Lu ◽  
C. W. Nieh ◽  
J. J. Chu ◽  
L. J. Chen
Keyword(s):  
Electron Microscopy ◽  
Thin Films ◽  
Transmission Electron Microscopy ◽  
Low Temperatures ◽  
Nucleation And Growth ◽  
The Other ◽  
Size Factor ◽  
Atomic Size ◽  
Nickel Thin Films ◽  
Transmission Electron

ABSTRACTThe influences of implantation impurities, including BF2, B, F, As and P on the formation of epitaxial NiSi2 in nickel thin films on ion-implanted silicon have been investigated by transmission electron microscopy.The presence of BF2, B, and F atoms was observed to promote the epitaxial growth of NiSi2 at low temperatures. Little or no effect on the formation of NiSi2 was found in samples implanted with As or P ions.The results indicated that the influences of the implantation impurities are not likely to be electronic in origin. Good correlation, on the other hand, was found between the atomic size factor and resulting stress and NiSi2 epitaxy at low temperatures.

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