A theoretical simulation of bulk water: the effect of the dispersion-energy contribution

1985 ◽  
Vol 63 (9) ◽  
pp. 1264-1265 ◽  
Author(s):  
J. A. Sordo ◽  
M. Klobukowski ◽  
S. Fraga
Keyword(s):  
Potential Energy ◽  
Excellent Agreement ◽  
Molecular Interactions ◽  
Bulk Water ◽  
Energy Contribution ◽  
Dispersion Energy ◽  
Theoretical Simulation ◽  
Average Potential ◽  
Average Potential Energy

Inclusion of the dispersion-energy contribution, within the framework of a formulation developed at this laboratory for the study of molecular interactions, leads to an average potential energy of 39.3 kJ/mol for bulk water, in excellent agreement with the experimental value.

A theoretical simulation of bulk water

1983 ◽  
Vol 61 (5) ◽  
pp. 680-682 ◽  
Author(s):  
Serafin Fraga
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Bulk Water ◽  
Theoretical Simulation ◽  
Monte Carlo Result ◽  
Monte Carlo Calculations ◽  
Average Potential ◽  
New Formulation ◽  
Average Potential Energy ◽  
Calculated Average

A new formulation developed at this laboratory has been used in the study of a water cluster with 65 molecules. The fact that the calculated average potential energy per molecule agrees with the Monte Carlo result at 300 K suggests that this method, which is fast and inexpensive, might be used to obtain estimates of such energies for other systems as well as in generating starting configurations for Monte Carlo calculations.

Parameter representation of average potential energy of zero point vibrations

1976 ◽  
Vol 61 (2) ◽  
pp. 177-183 ◽  
Author(s):  
C.P. Girijavallabhan ◽  
S. Sasidharan Nair ◽  
K. Babu Joseph
Keyword(s):  
Potential Energy ◽  
Zero Point ◽  
Parameter Representation ◽  
Average Potential ◽  
Average Potential Energy

Average potential energy criterion

1977 ◽  
Vol 65 (1) ◽  
pp. 142-146 ◽  
Author(s):  
C.P. Girijavallabhan ◽  
K. Babu Joseph ◽  
S. Sasidharan Nair
Keyword(s):  
Potential Energy ◽  
Energy Criterion ◽  
Average Potential ◽  
Average Potential Energy

A Method of Balancing Reciprocating Machines

1935 ◽  
Vol 2 (3) ◽  
pp. A81-A86
Author(s):  
W. E. Johnson
Keyword(s):  
Optimum Condition ◽  
Potential Energy ◽  
Mathematical Analysis ◽  
Single Cylinder ◽  
Average Potential ◽  
Average Potential Energy ◽  
Selection Of ◽  
General Method

Abstract General types of balancing problems are classified into three groups: Those requiring perfect balance, those in which the machine inherently is balanced sufficiently well for practical purposes, and those requiring a distinct compromise, such as single-cylinder engines. It is a method of securing an optimum condition for the last class that is presented. The method consists, first, of the selection of a suitable criterion for the particular problem, such as minimizing the average potential energy of vibration in a spring mounting, which tends to secure the least possible transmission of vibration. Another criterion may reduce the vibration of the machine itself to a minimum. The selection of a suitable criterion is a matter for the judgment of the designer. When the selection is made, the attainment of the optimum sought is carried out by mathematical analysis. This general method is particularly useful for balancing spring-mounted machines. An illustrative problem is given for this case, showing the effects of working to several different criteria.

Constraint dependence of average potential energy of a passive particle in an active bath

2020 ◽  
Vol 29 (5) ◽  
pp. 058201
Author(s):  
Simin Ye ◽  
Peng Liu ◽  
Zixuan Wei ◽  
Fangfu Ye ◽  
Mingcheng Yang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Average Potential ◽  
Average Potential Energy

scholarly journals Toughness Differentiation of Welded Low Carbon Steel By Using Baked Low Hydrogen Electrode (E7018) and Low Hydrogen Electrode Without Baking Process

2019 ◽  
Vol 1 (1) ◽  
pp. 7-14
Author(s):  
Prasetya Didi Rahman ◽  
Jasman Jasman ◽  
Nofri Helmi
Keyword(s):  
Carbon Steel ◽  
Potential Energy ◽  
Weld Metal ◽  
Low Carbon Steel ◽  
Low Carbon ◽  
Hydrogen Electrode ◽  
Baking Process ◽  
Average Impact ◽  
Average Potential ◽  
Average Potential Energy

Low hydrogen electrode known as lime type, due lime ferritic or lime flourspar countain. This electrode produce low hydrogen weld metal, which can dissolve weld metal from embrittlement and or cracking, the coating developed to contain low amount of moisture so storage handling should be carefully, unused electrode must rebaked at temperatures between 260-425ºC for 2-6 hours. This research purpose to know imfluence of toughness welding result by using baked low hydrogen electrode on low carbon steel. This research using experimental method, 12 speciment divided into 4 groups specimen, specimen A welded by using electrode without baking process, specimen B welded by using baked electrode at 260ºC, specimen C welded by using baked electrode at 343ºC and spesimen D welded by using baked electrode at 435ºC. After the test obtained the average potential energy amount 65,8107 Nm and average impact amont 0,81539x106 N/m from spesimen A, spesimen B obtain average potential energy amount 81,9396 Nm and average impact amount 1,00251x106 N/m, spesimen C obtain average potential energy amount 126,3913 Nm and average impact amount 1,56703x106 N/m, and spesimen D obtain average potential energy amount 92,5795 Nm and average impact amount 1,13445x106 N/m. The most tough specimen in C group, with average potential energy amount 126,3913 Nm and average impact amount 1,56703x106 N/m.

scholarly journals Torsional Properties of Boron Nitride Nanocones with Different Cone Heights, Disclination Angles and Simulation Temperatures

NANO ◽  
2015 ◽  
Vol 10 (07) ◽  
pp. 1550097
Author(s):  
Yuan Li ◽  
Yanling Tian ◽  
Chengjuan Yang ◽  
Kunhai Cai ◽  
Dawei Zhang
Keyword(s):  
Boron Nitride ◽  
Potential Energy ◽  
Torsion Angle ◽  
Md Simulation ◽  
Loading Rate ◽  
Loading Rates ◽  
Average Potential ◽  
Failure Point ◽  
Average Potential Energy ◽  
Torsional Properties

The torsional properties of single-walled boron nitride (BN) nanocones at different cone heights, disclination angles and simulation temperatures have been investigated using molecular dynamics (MD) simulation. The simulation results indicate that the torque and average potential energy decrease with the increasing cone height and disclination angle, and the failure torsion angle increases with the increasing cone height and disclination angle. For different simulation temperatures, the torsional behavior of BN nanocones at higher simulation temperature is more serious and earlier to reach a failure point, the maximum torque and average potential energy of the system decrease with the increasing simulation temperature. For different loading rates, the failure torsion angle decreases with the increasing loading rate, so the fracture of BN nanocone occurred earlier with higher loading rate. Therefore, the cone height, disclination angle, simulation temperature and loading rate are considered to be four main influencing factors for the torsional properties of the BN nanocones.

scholarly journals Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method

2016 ◽  
Vol 18 (44) ◽  
pp. 30241-30253 ◽  
Author(s):  
Yuri Alexandre Aoto ◽  
Andreas Köhn
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Excellent Agreement ◽  
Rate Constant ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Title Reaction

A potential energy surface for the title reaction is constructed using a multireference coupled-cluster method, giving rate constant in excellent agreement with experiments.

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