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Register a new userUnidirectional Oriented Water Wire in Short Nanotube
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The orientation of water molecules is the key factor for the fast transport of water in small nanotubes. It has been accepted that the bidirectional water burst in short nanotubes can be transformed into unidirectional transport when the orientation of water molecules is maintained in long nanotubes under the external field. In this work, based on molecular dynamics simulations and first-principles calculations, we showed without external field, it only needs 21 water molecules to maintain the unidirectional single file water intrinsically in carbon nanotube at seconds. Detailed analysis indicates that the surprising result comes from the step by step process for the flip of water chain, which is different with the perceived concerted mechanism. Considering the thickness of cell membrane (normally 5-10 nm) is larger than the length threshold of the unidirectional water wire, this study suggests it may not need the external field to maintain the unidirectional flow in the water channel at the macroscopic timescale.
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A method to calculate the bound states of three-atoms without resorting to an explicit partial wave decomposition is presented. The differential form of the Faddeev equations in the total angular momentum representation is used for this purpose. The method utilizes Cartesian coordinates combined with the tensor-trick preconditioning for large linear systems and Arnoldis algorithm for eigenanalysis. As an example, we consider the He$_3$ system in which the interatomic force has a very strong repulsive core that makes the three-body calculations with standard methods tedious and cumbersome requiring the inclusion of a large number of partial waves. The results obtained compare favorably with other results in the field.
During compression of a water dimer calculated with high-precision first-principles methods, the trends of H-bond and O-H bond lengths show quantum effect of the electronic structure. We found that the H-bond length keeps decreasing, while the O-H bond length increases up to the stable point and decreases beyond it when the water dimer is further compressed. The remarkable properties are different from those observed in most previous researches which can be understood and extrapolated through classical simulation. The observations can be explained by the decrease in orbital overlap and change in the exchange repulsion interaction between water monomers. The dominant interaction between water monomers changes from electrostatic interaction to exchange repulsion at the turning point of the O-H bond length when the O...O distance is decreased. These findings highlight the quantum effect on the hydrogen bond in extreme conditions and play an important role in the recognition of the hydrogen bond structure and mechanism.
The electronic properties of squashed arm-chair carbon nanotubes are modeled using constraint free density functional tight binding molecular dynamics simulations. Independent from CNT diameter, squashing path can be divided into {it three} regimes. In the first regime, the nanotube deforms with negligible force. In the second one, there is significantly more resistance to squashing with the force being $sim 40-100$ nN/per CNT unit cell. In the last regime, the CNT looses its hexagonal structure resulting in force drop-off followed by substantial force enhancement upon squashing. We compute the change in band-gap as a function of squashing and our main results are: (i) A band-gap initially opens due to interaction between atoms at the top and bottom sides of CNT. The $pi-$orbital approximation is successful in modeling the band-gap opening at this stage. (ii) In the second regime of squashing, large $pi-sigma$ interaction at the edges becomes important, which can lead to band-gap oscillation. (iii) Contrary to a common perception, nanotubes with broken mirror symmetry can have {it zero} band-gap. (iv) All armchair nanotubes become metallic in the third regime of squashing. Finally, we discuss both differences and similarities obtained from the tight binding and density functional approaches.
The many-body polarization energy is the major source of non-additivity in strongly polar systems such as water. This non-additivity is often considerable and must be included, if only in an average manner, to correctly describe the physical properties of the system. Models for the polarization energy are usually parameterized using experimental data, or theoretical estimates of the many-body effects. Here we show how many-body polarization models can be developed for water complexes using data for the monomer and dimer only using ideas recently developed in the field of intermolecular perturbation theory and state-of-the-art approaches for calculating distributed molecular properties based on the iterated stockholder atoms (ISA) algorithm. We show how these models can be calculated, and validate their accuracy in describing the many-body non-additive energies of a range of water clusters. We further investigate their sensitivity to the details of the polarization damping models used. We show how our very best polarization models yield many-body energies that agree with those computed with coupled-cluster methods, but at a fraction of the computational cost.
We report on the focusing and guiding of the van der Waals complex formed between benzonitrile molecules (C$_6$H$_5$CN) and argon atoms in a cold molecular beam using an ac electric quadrupole guide. The distribution of quantum states in the guided beam is non-thermal, because the transmission efficiency depends on the state-dependent effective dipole moment in the applied electric fields. At a specific ac frequency, however, the excitation spectrum can be described by a thermal distribution at a rotational temperature of 0.8 K. From the observed transmission characteristics and a combination of trajectory and Stark-energy calculations we conclude that the permanent electric dipole moment of benzonitrile remains unchanged upon the attachment of the argon atom to within pm5%. By exploiting the different dipole-moment-to-mass (mu/m) ratios of the complex and the benzonitrile monomer, transmission can be selectively suppressed for or, in the limit of 0 K rotational temperature, restricted to the complex.
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