The spectroscopy of phase transitions in clusters. A molecular dynamics study of infrared frequency shifts and line shapes in small acetonitrile clusters

1995 ◽  
Vol 102 (15) ◽  
pp. 5900-5909 ◽  
Author(s):  
A. J. Stace ◽  
G. Del Mistro
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Frequency Shifts ◽  
Line Shapes ◽  
Phase Transitions In Clusters

Structure, phase transitions and molecular dynamics in ferroelastic crystal pyrrolidinium hexachloroantimonate(V), [C4H8NH2][SbCl6]

2005 ◽  
Vol 7 (4) ◽  
pp. 381-390 ◽  
Author(s):  
Ryszard Jakubas ◽  
Beata Bednarska-Bolek ◽  
Jacek Zaleski ◽  
Wojciech Medycki ◽  
Krystyna Hołderna-Natkaniec ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Structure Phase

Graphene-Based Resonant Sensors for Detection of Ultra-Fine Nanoparticles: Molecular Dynamics and Nonlocal Elasticity Investigations

NANO ◽  
2015 ◽  
Vol 10 (02) ◽  
pp. 1550024 ◽  
Author(s):  
S. Kamal Jalali ◽  
M. Hassan Naei ◽  
Nicola Maria Pugno
Keyword(s):  
Molecular Dynamics ◽  
Nonlocal Elasticity ◽  
Md Simulations ◽  
Small Scale ◽  
Frequency Shifts ◽  
Resonant Sensors ◽  
Embedded Atom ◽  
Metal Metal ◽  
Spring System ◽  
Mass Spring

Application of single layered graphene sheets (SLGSs) as resonant sensors in detection of ultra-fine nanoparticles (NPs) is investigated via molecular dynamics (MD) and nonlocal elasticity approaches. To take into consideration the effect of geometric nonlinearity, nonlocality and atomic interactions between SLGSs and NPs, a nonlinear nonlocal plate model carrying an attached mass-spring system is introduced and a combination of pseudo-spectral (PS) and integral quadrature (IQ) methods is proposed to numerically determine the frequency shifts caused by the attached metal NPs. In MD simulations, interactions between carbon–carbon, metal–metal and metal–carbon atoms are described by adaptive intermolecular reactive empirical bond order (AIREBO) potential, embedded atom method (EAM), and Lennard–Jones (L–J) potential, respectively. Nonlocal small-scale parameter is calibrated by matching frequency shifts obtained by nonlocal and MD simulation approaches with same vibration amplitude. The influence of nonlinearity, nonlocality and distribution of attached NPs on frequency shifts and sensitivity of the SLGS sensors are discussed in detail.

PMRD investigations of molecular dynamics and phase transitions in the liquid crystal 6CHBT

2009 ◽  
Vol 82 (2) ◽  
pp. 131-145 ◽  
Author(s):  
B.V.N. Phani Kumar ◽  
V. Satheesh ◽  
K. Venu ◽  
V.S.S. Sastry ◽  
R. Dabrowski
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Liquid Crystal

Molecular-dynamics study of successive phase transitions in potassium selenate

1992 ◽  
Vol 46 (21) ◽  
pp. 13687-13696 ◽  
Author(s):  
I. Etxebarria ◽  
R. M. Lynden-Bell ◽  
J. M. Perez-Mato
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Successive Phase

1H NMR, DSC, dielectric, and dilatometric studies of phase transitions and molecular dynamics in N (C2H5)4SbCl4

1994 ◽  
Vol 144 (1) ◽  
pp. 81-89 ◽  
Author(s):  
J. Zaleski ◽  
W. Medycki ◽  
N. Piślewski ◽  
R. Jakubas
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
1H Nmr ◽  
Dilatometric Studies
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