Molecular Dynamics Study of the Structures and Dynamics of the Iodine Molecules Confined in AlPO(4)-11 Crystals.
Summary of "Molecular Dynamics Study of the Structures and Dynamics of the Iodine Molecules Confined in AlPO(4)-11 Crystals."
Structural and dynamical properties of iodine molecules incorporated in one-dimensional elliptic channels of AlPO(4)-11 (AEL) crystals were studied by means of molecular dynamics (MD) simulations. It was found that the iodine molecules in the AEL channels are restricted in the (101) planes with only two favorite orientations: lying along the channels and standing along the major axes of the ellipses, which are well consistent with the experimental observations. In addition, the iodine structures are largely dependent on the loading level: with the increase of loading, the iodine specimens change their structures accordingly from isolated molecules as in the gas phase to single molecular chains and molecular ribbon sheets. The molecular ribbon sheets are composed of equally distributed and parallel molecules as in the iodine crystals. The simulation results show that the standing iodine molecules in the AEL channels are well restricted due to both the appropriate size of ellipses and their alternation throughout the channels. They can diffuse along the channels only after overcoming the rotational barriers to become lying molecules, which indicate that the iodine molecules in the ribbon sheets can keep the configurations without rotational and translational motion. The confined iodine molecules with such structures and properties may be used to improve the accuracy of the frequency standards.
Department of Physics and Institute of Nano Science and Technology, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China, College of Electronic Science and Technology, Shenzhen University, Shenzhen 518060, China,
This article was published in the following journal.
Name: The journal of physical chemistry. B
Medical and Biotech [MESH] Definitions
Molecular Dynamics Simulation
A computer simulation developed to study the motion of molecules over a period of time.
A group of atoms or molecules attached to other molecules or cellular structures and used in studying the properties of these molecules and structures. Radioactive DNA or RNA sequences are used in MOLECULAR GENETICS to detect the presence of a complementary sequence by NUCLEIC ACID HYBRIDIZATION.
The study of systems which respond disproportionately (nonlinearly) to initial conditions or perturbing stimuli. Nonlinear systems may exhibit "chaos" which is classically characterized as sensitive dependence on initial conditions. Chaotic systems, while distinguished from more ordered periodic systems, are not random. When their behavior over time is appropriately displayed (in "phase space"), constraints are evident which are described by "strange attractors". Phase space representations of chaotic systems, or strange attractors, usually reveal fractal (FRACTALS) self-similarity across time scales. Natural, including biological, systems often display nonlinear dynamics and chaos.
Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.
The branch of physics which deals with the motions of material bodies, including kinematics, dynamics, and statics. When the laws of mechanics are applied to living structures, as to the locomotor system, it is referred to as BIOMECHANICS. (From Dorland, 28th ed)
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