Molecular Mass Transportation Via Carbon Nanoscrolls

2013 ◽  
Vol 80 (4) ◽  
Author(s):  
Yinjun Huang ◽  
Teng Li
Keyword(s):  
Molecular Mass ◽  
High Capacity ◽  
Nonbonded Interactions ◽  
Buckling Instability ◽  
Hydrogen Molecules ◽  
Radial Shrinkage ◽  
Potential Applications ◽  
Carbon Nanoscrolls ◽  
Promising Application ◽  
Dynamics Simulations

The open topology of a carbon nanoscroll (CNS) inspires potential applications such as high capacity hydrogen storage. Enthusiasm for this promising application aside, one crucial problem that remains largely unexplored is how to shuttle the hydrogen molecules adsorbed inside CNSs. Using molecular dynamics simulations, we demonstrate two effective transportation mechanisms of hydrogen molecules enabled by the torsional buckling instability of a CNS and the surface energy induced radial shrinkage of a CNS. As these two mechanisms essentially rely on the nonbonded interactions between the hydrogen molecules and the CNS, it is expected that similar mechanisms could be applicable to the transportation of molecular mass of other types, such as water molecules, deoxyribonucleic acids (DNAs), fullerenes, and nanoparticles.

Transportation of Hydrogen Molecules Enabled by Tortional Buckling Instability of Carbon Nanoscrolls

2013 ◽  
Vol 1505 ◽  
Author(s):  
Yinjun Huang ◽  
Teng Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Application ◽  
High Efficacy ◽  
Torsional Buckling ◽  
Buckling Instability ◽  
Loading Rates ◽  
Hydrogen Molecules ◽  
Carbon Nanoscrolls ◽  
Dynamics Simulations ◽  
Shed Light

ABSTRACTUsing molecular dynamics simulations, we demonstrate a transportation mechanism of hydrogen molecules enabled by the torsional buckling instability of carbon nanoscrolls. The transportation mechanism is shown to be of high efficacy and robust over a range of loading rates. The findings shed light on potential application of carbon nanoscroll based hydrogen storage.

Hydrogen Storage in Carbon Nanoscrolls: A Molecular Dynamics Study

2005 ◽  
Vol 885 ◽  
Author(s):  
Vitor Coluci ◽  
Scheila F. Braga ◽  
Ray H. Baughman ◽  
Douglas S. Galvão
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Internal Cavity ◽  
Multiwalled Carbon ◽  
Graphene Layers ◽  
Hydrogen Molecules ◽  
Carbon Nanoscrolls ◽  
Dynamics Simulations ◽  
Uptake Mechanisms

ABSTRACTWe carried out molecular dynamics simulations with Tersoff-Brenner potentials in order to investigate the hydrogen uptake mechanisms and storage capacity of carbon nanoscrolls (CNSs). CNSs are jelly roll-like structures formed by wrapping graphene layers. Interlayer adsorption is an option for this material, which does not exist for single and multiwalled carbon nanotubes. We analyzed the processes of hydrogen physisorption and uptake mechanisms. We observed incorporation of hydrogen molecules in both external and internal scroll surfaces. Insertion in the internal cavity and between the scroll layers is responsible for 40% of the total hydrogen adsorption at 77 K.

scholarly journals Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations

Materials ◽  
2021 ◽  
Vol 14 (15) ◽  
pp. 4326
Author(s):  
Pawel Goj ◽  
Aleksandra Wajda ◽  
Pawel Stoch
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Glass Structure ◽  
Ion Pairs ◽  
Glass Network ◽  
Iron Phosphate ◽  
Phosphate Glasses ◽  
Potential Applications ◽  
Dynamics Simulations

Iron-phosphate glasses, due to their properties, have many potential applications. One of the most promising seems to be nuclear waste immobilization. Radioactive 90Sr isotope is the main short-lived product of fission and, due to its high solubility, it can enter groundwater and pose a threat to the environment. On the other hand, Sr is an important element in hard tissue metabolic processes, and phosphate glasses containing Sr are considered bioactive. This study investigated the effect of SrO addition on a glass structure of nominal 30Fe2O3-70P2O5 chemical composition using classical molecular dynamics simulations. To describe the interaction between Sr-O ion pairs, new interatomic potential parameters of the Buckingham-type were developed and tested for crystalline compounds. The short-range structure of the simulated glasses is presented and is in agreement with previous experimental and theoretical studies. The simulations showed that an increase in SrO content in the glass led to phosphate network depolymerization. Analysis demonstrated that the non-network oxygen did not take part in the phosphate network depolymerization. Furthermore, strontium aggregation in the glass structure was observed to lead to the non-homogeneity of the glass network. It was demonstrated that Sr ions prefer to locate near to Fe(II), which may induce crystallization of strontium phosphates with divalent iron.

scholarly journals Insights into the deactivation of 5-bromouracil after ultraviolet excitation

2017 ◽  
Vol 375 (2092) ◽  
pp. 20160202 ◽  
Author(s):  
Francesca Peccati ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Surface Hopping ◽  
Ultraviolet Excitation ◽  
Quantum Chemistry Calculations ◽  
Electronic Structure Methods ◽  
Dna Strands ◽  
Potential Applications ◽  
Adiabatic Dynamics ◽  
Dynamics Simulations

5-Bromouracil is a nucleobase analogue that can replace thymine in DNA strands and acts as a strong radiosensitizer, with potential applications in molecular biology and cancer therapy. Here, the deactivation of 5-bromouracil after ultraviolet irradiation is investigated in the singlet and triplet manifold by accurate quantum chemistry calculations and non-adiabatic dynamics simulations. It is found that, after irradiation to the bright ππ * state, three main relaxation pathways are, in principle, possible: relaxation back to the ground state, intersystem crossing (ISC) and C–Br photodissociation. Based on accurate MS-CASPT2 optimizations, we propose that ground-state relaxation should be the predominant deactivation pathway in the gas phase. We then employ different electronic structure methods to assess their suitability to carry out excited-state dynamics simulations. MRCIS (multi-reference configuration interaction including single excitations) was used in surface hopping simulations to compute the ultrafast ISC dynamics, which mostly involves the 1 n O π * and 3 ππ * states. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

scholarly journals Toeholder: a software for automated design and in silico validation of toehold riboswitches

2021 ◽  
Author(s):  
Angel Fernando Cisneros Caballero ◽  
Francois D. Rouleau ◽  
Carla Bautista ◽  
Pascale Lemieux ◽  
Nathan Dumont-Leblond
Keyword(s):  
In Silico ◽  
Dynamic Range ◽  
Regulatory Elements ◽  
Automated Design ◽  
Design And Optimization ◽  
Potential Applications ◽  
Dynamics Simulations ◽  
Effective Use ◽  
Biological Circuits ◽  
High Throughput Experiments

Synthetic biology aims to engineer biological circuits, which often involve gene expression. A particularly promising group of regulatory elements are riboswitches because of their versatility with respect to their targets, but early synthetic designs were not as attractive because of a reduced dynamic range with respect to protein regulators. Only recently, the creation of toehold switches helped overcome this obstacle by also providing an unprecedented degree of orthogonality. However, a lack of automated design and optimization tools prevents the widespread and effective use of toehold switches in high-throughput experiments. To address this, we developed Toeholder, a comprehensive open-source software for toehold design and in silico benchmarking. Toeholder takes into consideration sequence constraints as well as data derived from molecular dynamics simulations of a toehold switch. We describe the software and its in silico validation results, as well as its potential applications and impacts on the management and design of toehold switches.

First-Principles Study on the Hydrogen Storage of Sandwich-Type Dimetallocenes

2013 ◽  
Vol 677 ◽  
pp. 149-152
Author(s):  
Bo An ◽  
Hai Yan Zhu
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
High Capacity ◽  
First Principles Calculation ◽  
Hydrogen Storage Materials ◽  
Ambient Conditions ◽  
Hydrogen Storage Capacity ◽  
Hydrogen Molecules ◽  
Sandwich Type

The paper mainly focuses on the ability of absorbing hydrogen molecule of the dimetallocene (C5H5)2TM2(TM=Ti/Zn/Cu/Ni) based on the first-principles calculation. The result indicates that these compounds can adsorb up to eight hydrogen molecules, the binding energy is 0.596eV/H2 for Cp2Ti2, 0.802eV/H2 for Cp2Zn2, 0.422eV/H2 for Cp2Cu2 and 0.182eV/H2 for Cp2Ni2 respectively. The corresponding gravimetric hydrogen-storage capacity is 7.1wt% for Cp2Ti2, 6.2wt% for Cp2Zn2, 6.3wt% for Cp2Cu2 and 6.5wt% for Cp2Ni2 respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen under ambient conditions. These predictions will likely provide a new route for developing novel high-capacity hydrogen-storage materials.

scholarly journals A Review of Polarization-Sensitive Materials for Polarization Holography

Materials ◽  
2020 ◽  
Vol 13 (23) ◽  
pp. 5562
Author(s):  
Yueyang Zhai ◽  
Li Cao ◽  
Ying Liu ◽  
Xiaodi Tan
Keyword(s):  
Data Storage ◽  
High Performance ◽  
High Capacity ◽  
Polarization Holography ◽  
Optical Elements ◽  
Recording Material ◽  
Potential Applications ◽  
Capacity Data ◽  
Polarization Of Light

Polarization holography has the unique capacity to record and retrieve the amplitude, phase, and polarization of light simultaneously in a polarization-sensitive recording material and has attracted widespread attention. Polarization holography is a noteworthy technology with potential applications in the fields of high-capacity data storage, polarization-controlled optical elements, and other related fields. The choice of its high-performance materials is particularly important. To further develop polarization holography applications and improve the quality of the information recorded (i.e., material sensitivity and resolution), a deeper understanding of such materials is needed. We present an overview of the polarization-sensitive materials, which introduced polarization holographic technology and the development of polarization holographic materials. The three main types of polarization holographic materials are described, including azopolymer materials, photopolymer material, and photorefractive polymer material. We examine the key contributions of each work and present many of the suggestions that have been made to improve the different polarization-sensitive photopolymer materials.

scholarly journals Tunable Mechanical Behavior of Carbon Nanoscroll Crystals Under Uniaxial Lateral Compression

2013 ◽  
Vol 81 (2) ◽  
Author(s):  
Xinghua Shi ◽  
Qifang Yin ◽  
Nicola M. Pugno ◽  
Huajian Gao
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Artificial Muscles ◽  
Lateral Compression ◽  
Compression Behavior ◽  
Model Predictions ◽  
Absorbing Materials ◽  
Carbon Nanoscrolls ◽  
Dynamics Simulations ◽  
Energy Absorbing

A theoretical model is developed to investigate the mechanical behavior of closely packed carbon nanoscrolls (CNSs), the so-called CNS crystals, subjected to uniaxial lateral compression/decompression. Molecular dynamics simulations are performed to verify the model predictions. It is shown that the compression behavior of a CNS crystal can exhibit strong hysteresis that may be tuned by an applied electric field. The present study demonstrates the potential of CNSs for applications in energy-absorbing materials as well as nanodevices, such as artificial muscles, where reversible and controllable volumetric deformations are desired.

Size-dependent mechanical properties of twin graphene

2020 ◽  
pp. 239779142097255
Author(s):  
Fangyan Zhu ◽  
Jiantao Leng ◽  
Zhengrong Guo ◽  
Tienchong Chang
Keyword(s):  
Mechanical Properties ◽  
Fracture Strain ◽  
Building Blocks ◽  
Fracture Pattern ◽  
Uniaxial Tensile ◽  
Carbon Allotrope ◽  
Size Dependent ◽  
Potential Applications ◽  
Dynamics Simulations ◽  
Anisotropy Of Mechanical Properties

Twin Graphene, a novel 2D planar semiconducting carbon allotrope predicted recently, has attracted tremendous attention due to its potential applications in nano electromechanical systems (NEMS). In this paper, we use Molecular Dynamics simulations to investigate the mechanical properties of twin graphene. By performing uniaxial tensile loading, we find that the Young’s modulus, failure stress and fracture strain of a twin graphene sheet are strongly dependent on its size. Rectangular sheets show more apparent anisotropy of mechanical properties than square sheets. Our results also demonstrate that the fracture pattern of twin graphene is dependent on its geometry, as a result of its diverse bond types and orientations. These findings present an in-depth understanding of size dependent mechanical properties of twin graphene, and may benefit its future applications as building blocks of NEMS devices.

Molecular Simulation Study on Catenation Effects on Hydrogen Uptake Capacity of MOFs

2006 ◽  
Vol 971 ◽  
Author(s):  
Dong Hyun Jung ◽  
Tae Bum Lee ◽  
Daejin Kim ◽  
Kangsung Park ◽  
Jaheon Kim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Adsorbed Hydrogen ◽  
Hydrogen Molecules ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Gcmc Simulations

ABSTRACTIn order to investigate the reason for the higher capacity of the interpenetrating isoreticular metal-organic frameworks (IRMOFs) at lower temperatures, we performed grand canonical Monte Carlo (GCMC) simulations and molecular dynamics simulations at 77 K for a set of the interpenetrating IRMOF-11 and the non-interpenetrating counterpart IRMOF-12. From the GCMC simulations, we found universal force field (UFF) is better for describing the hydrogen adsorption behavior than DREIDING force field. The results from the molecular dynamics simulations showed the density of adsorbed hydrogen molecules was increased in the various pores created by the catenation of IRMOF comparing to that of the pores in IRMOF-12. Moreover, the adsorbed hydrogen molecules in IRMOF-11 have the smaller diffusion coefficients. It means that their dynamic behavior is more restricted because of the complexity of the interpenetrating network of IRMOF-11. These results of molecular simulations show the small pores created by the catenation are important for the increase of hydrogen adsorption on IRMOF-11 at lower temperatures.

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