Carbon Nanotube and Nanostring Like Pitchfork as Molecular Gun

2008 ◽  
Vol 5 (1) ◽  
pp. 106-108 ◽  
Author(s):  
Antônio Maia de Jesus Chaves Neto ◽  
Gunar Vingre da Silva Mota
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Molecular Devices ◽  
Entropy Variation

We propose a system which consists of a nanotube probe and the rigid and static nanostring internal like a pitchfork. The simulation was made by classic molecular dynamics with standard parameterization. We calculated thermodynamic properties of these devices as molar specific heat and entropy variation. These facts could be useful for the construction of new molecular devices against cancer or cholesterol molecules.

scholarly journals Molecular Dynamics Calculation of the Thermodynamic Properties of Methane

1975 ◽  
Vol 28 (3) ◽  
pp. 315 ◽  
Author(s):  
HJM Hanley ◽  
RO Watts
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Low Temperatures ◽  
Spherically Symmetric ◽  
Method Of Molecular Dynamics ◽  
Experimental Values ◽  
Dynamics Calculation ◽  
Liquid States ◽  
Three Body

Thermodynamic properties of methane in the dense gas and liquid states have been calculated by the method of molecular dynamics. The methane pair interactions were modelled using a spherically symmetric m-6-8 potential, and the most significant three-body and quantum effects were included. Agreement between calculated and experimental values for the energy and pressure is generally good except at low temperatures and high densities. The specific heat at constant volume is also briefly discussed.

scholarly journals Thermal properties of normal and sickled hemoglobin protein

BIBECHANA ◽  
2021 ◽  
Vol 18 (1) ◽  
pp. 140-148
Author(s):  
Jhulan Powrel ◽  
Narayan P Adhikari
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Thermal Properties ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Root Mean Square ◽  
Specific Heat Capacity ◽  
Mean Square ◽  
Mean Square Deviation ◽  
Sickle Hemoglobin

Thermodynamic properties of sickled and normal hemoglobin protein are considered within the framework of classical molecular dynamics. Here we have studied the specific heat capacity and RMSD (Root Mean Square Deviation) of both types of hemoglobin protein. Our investigation reveals that the specific heat capacity and RMSD for oxygenated hemoglobin protein is higher than those of de-oxygenated sickle hemoglobin protein. It is also observed that the specific heat capacity and RMSD values of sickle hemoglobin protein decrease with a rise in temperature. BIBECHANA 18 (2021) 140-148

A Rational Equation of State for Water and Water Vapor in the Critical Region

1964 ◽  
Vol 86 (3) ◽  
pp. 320-326 ◽  
Author(s):  
E. S. Nowak
Keyword(s):  
Water Vapor ◽  
Equation Of State ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Critical Point ◽  
Critical Region ◽  
Constant Pressure ◽  
Parametric Equation ◽  
Enthalpy And Entropy ◽  
Specific Volumes

A parametric equation of state was derived for water and water vapor in the critical region from experimental P-V-T data. It is valid in that part of the critical region encompassed by pressures from 3000 to 4000 psia, specific volumes from 0.0400 to 0.1100 ft3/lb, and temperatures from 698 to 752 deg F. The equation of state satisfies all of the known conditions at the critical point. It also satisfies the conditions along certain of the boundaries which probably separate “supercritical liquid” from “supercritical vapor.” The equation of state, though quite simple in form, is probably superior to any equation heretofore derived for water and water vapor in the critical region. Specifically, the deviations between the measured and computed values of pressure in the large majority of the cases were within three parts in one thousand. This coincides approximately with the overall uncertainty in P-V-T measurements. In view of these factors, the author recommends that the equation be used to derive values for such thermodynamic properties as specific heat at constant pressure, enthalpy, and entropy in the critical region.

Investigation of the Thermodynamic Properties of Anharmonic Crystals with Defects and Influence of Anharmonicity in Exafs by the Moment Method

1998 ◽  
Vol 12 (02) ◽  
pp. 191-205 ◽  
Author(s):  
Vu Van Hung ◽  
Nguyen Thanh Hai
Keyword(s):  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Phase Change ◽  
Specific Heat ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Moment Method ◽  
Adiabatic Compressibility ◽  
Relative Displacement ◽  
The Moment

By the moment method established previously on the basis of the statistical mechanics, the thermodynamic properties of a strongly anharmonic face-centered and body-centered cubic crystal with point defect are considered. The thermal expansion coefficient, the specific heat Cv and Cp, the isothermal and adiabatic compressibility, etc. are calculated. Our calculated results of the thermal expansion coefficient, the specific heat Cv and Cp… of W, Nb, Au and Ag metals at various temperatures agrees well with the measured values. The anharmonic effects in extended X-ray absorption fine structure (EXAFS) in the single-shell model are considered. We have obtained a new formula for anharmonic contribution to the mean square relative displacement. The anharmonicity is proportional to the temperature and enters the phase change of EXAFS. Our calculated results of Debye–Waller factor and phase change in EXAFS of Cu at various temperatures agrees well with the measured values.

Molecular dynamics of a water jet from a carbon nanotube

2009 ◽  
Vol 79 (4) ◽  
Author(s):  
Itsuo Hanasaki ◽  
Toru Yonebayashi ◽  
Satoyuki Kawano
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Water Jet
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