scholarly journals Low-lying level structure of Λ hypernuclei and spin dependence of the ΛN interaction with antisymmetrized molecular dynamics

2020 ◽  
Vol 101 (2) ◽  
Author(s):  
Masahiro Isaka ◽  
Yasuo Yamamoto ◽  
Toshio Motoba
Keyword(s):  
Molecular Dynamics ◽  
Level Structure ◽  
Spin Dependence

Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface

2008 ◽  
Vol 139 ◽  
pp. 23-28 ◽  
Author(s):  
Simone Giusepponi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Amelia Montone
Keyword(s):  
Molecular Dynamics ◽  
Total Energy ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Level Structure ◽  
Atomic Level ◽  
Work Of Adhesion ◽  
Ab Initio Study ◽  
Dynamics Method ◽  
Good Agreement

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

scholarly journals Exploring Dynamics and Structure of Biomolecules, Cryoprotectants, and Water Using Molecular Dynamics Simulations: Implications for Biostabilization and Biopreservation

2019 ◽  
Vol 21 (1) ◽  
pp. 1-31 ◽  
Author(s):  
Lindong Weng ◽  
Shannon L. Stott ◽  
Mehmet Toner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Motion ◽  
State Of The Art ◽  
Level Structure ◽  
Cost Effective ◽  
Atomic Level ◽  
Computational Research ◽  
Dynamics Simulations ◽  
Biological Entities

Successful stabilization and preservation of biological materials often utilize low temperatures and dehydration to arrest molecular motion. Cryoprotectants are routinely employed to help the biological entities survive the physicochemical and mechanical stresses induced by cold or dryness. Molecular interactions between biomolecules, cryoprotectants, and water fundamentally determine the outcomes of preservation. The optimization of assays using the empirical approach is often limited in structural and temporal resolution, whereas classical molecular dynamics simulations can provide a cost-effective glimpse into the atomic-level structure and interaction of individual molecules that dictate macroscopic behavior. Computational research on biomolecules, cryoprotectants, and water has provided invaluable insights into the development of new cryoprotectants and the optimization of preservation methods. We describe the rapidly evolving state of the art of molecular simulations of these complex systems, summarize the molecular-scale protective and stabilizing mechanisms, and discuss the challenges that motivate continued innovation in this field.

Many particle and many hole states in 31Mg

2006 ◽  
Vol 21 (31n33) ◽  
pp. 2461-2467
Author(s):  
Masaaki Kimura
Keyword(s):  
Molecular Dynamics ◽  
Magnetic Moment ◽  
Ground State ◽  
Level Structure ◽  
Magic Number ◽  
Theoretical Framework ◽  
Β Decay ◽  
Generator Coordinate Method ◽  
Coordinate Method ◽  
Generator Coordinate

The low-lying level structure of 31 Mg has been investigated by the theoretical framework of deformed-basis antisymmetrized molecular dynamics (DAMD) plus generator coordinate method (GCM) with the Gogny D1S force. It is shown that the N =20 magic number is broken and the intruder configuration (neutron 2p3h configuration) dominates the ground state. The observed data such as the magnetic moment and β decay strength are well reproduced.

scholarly journals Hierarchical Structure and Molecular Dynamics of Metal-Organic Framework as Characterized by Solid State NMR

2016 ◽  
Vol 2016 ◽  
pp. 1-11 ◽  
Author(s):  
Wei Chen ◽  
Yi-nan Wu ◽  
Fengting Li
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Solid State Nmr ◽  
Metal Organic Framework ◽  
Level Structure ◽  
Structure Information ◽  
Analytical Technique ◽  
Metal Organic ◽  
Indispensable Tool ◽  
Organic Framework

Metal-organic framework (MOF) stands out as a promising material with great potential in application areas, such as gas separation and catalysis, due to its extraordinary properties. In order to fully characterize the structure of MOFs, especially those without single crystal, Solid State NMR (SSNMR) is an indispensable tool. As a complimentary analytical technique to X-ray diffraction, SSNMR could provide detailed atomic level structure information. Meanwhile, SSNMR can characterize molecular dynamics over a wide dynamics range. In this review, selected applications of SSNMR on various MOFs are summarized and discussed.

scholarly journals Molecular dynamics study of the binaryCu46Zr54metallic glass motivated by experiments: Glass formation and atomic-level structure

2005 ◽  
Vol 71 (22) ◽  
Author(s):  
Gang Duan ◽  
Donghua Xu ◽  
Qing Zhang ◽  
Guoyun Zhang ◽  
Tahir Cagin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Glass Formation ◽  
Level Structure ◽  
Atomic Level
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