Testing a simple method for computing directly the bulk modulus by NPT simulation: The case of polydisperse hard sphere solids

2015 ◽  
Vol 26 (05) ◽  
pp. 1550057
Author(s):  
Da Li ◽  
Hong Xu
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Bulk Modulus ◽  
Hard Sphere ◽  
Solid Phase ◽  
Component Mixture ◽  
Simple Method ◽  
Illustrative Purpose ◽  
The One ◽  
Pressure Regime

The bulk modulus of hard sphere solids has been computed directly by constant pressure Monte-Carlo simulations, using the histogram of the volume fluctuations. In considering first the one-component system, we show that the method is accurate in a large range of pressures, including high-pressure regime. The method is then applied to a polydisperse solid with relatively low polydispersity index. For illustrative purpose, we took a three-component mixture with symmetric size-distribution, and we studied the solid phase (fcc crystal) of this system. Our results show that the equation of state is very sensitive to the polydispersity. Furthermore, in the high-pressure region, where no (accurate) analytical fit for the equation of state exists, our simulations are able to predict the bulk modulus of such systems.

scholarly journals Una extensión teórica aplicada a los ácidos puros de cadena larga en la fase líquida para analizar su comportamiento en la fase sólida

2021 ◽  
Vol 34 (2) ◽  
Author(s):  
Moilton Franco Junior ◽  
Nattacia Rocha ◽  
Warley Pereira
Keyword(s):  
Experimental Data ◽  
Carbon Dioxide ◽  
Liquid Phase ◽  
Equation Of State ◽  
Bulk Modulus ◽  
Phase Behavior ◽  
Solid Phase ◽  
The One

In this work, Peng-Robinson EOS (equation of state) was chosen to represent liquid phase behavior. Then, regarding the three acids, Lauric, Palmitic and Stearic, bulk modulus coefficients were calculated in three values of pressures (0.1, 1.0 and 2.0 GPa) and a range of temperature of 350-450 K. According to the literature, results for carbon dioxide, bulk modulus in the liquid phase is in the same line for the one in the solid phase considering the temperature dimension. Based on it, in this work, the bulk modulus was estimated at three temperatures for three acids in solid-phase by extrapolating the results in the liquid phase. Despite there are no experimental data available in the literature, these results seem to be consistent with the thermodynamic constraints, and useful discussions were provided.

Synthesis of Casein Related Peptides and Phosphopeptides. XIV. Solid Phase Synthesis of Glu-Ser(P)-Leu Through the Use of Protected Boc-Ser(PO3R2)-OH Derivatives

1991 ◽  
Vol 44 (6) ◽  
pp. 771 ◽  
Author(s):  
JW Perich ◽  
RM Valerio ◽  
PF Alewood ◽  
RB Johns
Keyword(s):  
High Pressure ◽  
Peptide Synthesis ◽  
Solid Phase ◽  
Phenyl Group ◽  
High Yield ◽  
Palladium Acetate ◽  
Phase Method ◽  
Phenyl Phosphate ◽  
One Step ◽  
The One

A solid phase method is described for the synthesis of O- phosphoseryl-containing peptides by the use of polystyrene resin (Merrifield) as the peptide support and protected Boc-Ser(PO3R2)-OH derivatives for the incorporation of the phosphorylated seryl residue. The viability of this solid phase approach was demonstrated by the synthesis of HBr.H-Glu-Ser (PO3Et2)-Leu-OH in high yield by the use of Bo -Ser(PO3Et2)-OH in peptide synthesis and subsequent use of HBr/CF3CO2H for cleavage of the Ser(PO3Et2)-containing tripeptide from the resin support. Similarly, the dipeptide, CF3CO2H.H-Ser(P)- Leu -OH, was prepared in high yield by using Boc -Ser(PO3But2)-OH in peptide synthesis followed by the one-step deprotection of the Ser(PO3But2)- dipeptide resin by treatment with HBr/CF3CO2H (90 min). Alternatively, the O-phosphoseryl tripeptide , CF3CO2H.H-Glu-Ser(P)- Leu -OH was prepared by using either Ppoc -Ser(PO3Bzl2)-OH or Boc-Ser(PO3Ph2)-OH in peptide synthesis. The one-step deprotection of the Ser(PO3Bzl2)-containing tripeptide and cleavage of the peptide from the resin support was effected by high-pressure hydrogenolysis (palladium acetate). In the case of phenyl phosphate protection, the Ser(PO3Ph2)-containing peptide was cleaved from the resin support by high-pressure hydrogenolysis (palladium acetate) followed by cleavage of the phenyl phosphate groups by platinum-mediated hydrogenolysis (1.0 equiv. PtO2/phenyl group) in 50% CF3CO2H/AcOH.

scholarly journals Elastic Behaviour of Diborides Under High Pressure

2009 ◽  
Vol 1 (2) ◽  
pp. 275-280
Author(s):  
Seema Gupta ◽  
S. C. Goyal
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Statistical Model ◽  
Bulk Modulus ◽  
Electron Gas ◽  
Elastic Behaviour ◽  
Pressure Derivative ◽  
First Order ◽  
Elastic Data ◽  
Quantum Statistical

The present study deals with the elastic behaviour of diborides (BeB2, MgB2 and NbB2) under high pressure with the help of equation of state (EOS) using the elastic data reported by Islam et al. It is concluded that EOS, which are based either on quantum statistical model or  pseduopotential model, only are capable of explaining high pressure behaviour of the solids under study.  Moreover the value of first order pressure derivative of bulk modulus at infinite pressure (Kinfinity) is greater than 5/3 and thus the diborides under study do not behave as Thomas-Fermi electron gas under high compression. Keywords: Equation of state; High Pressure; Diborides. © 2009 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved. DOI: 10.3329/jsr.v1i2.1189 

Equations of state for fluids based on hard sphere repulsion

2015 ◽  
Vol 29 (13) ◽  
pp. 1550089 ◽  
Author(s):  
Minhui Shan ◽  
Jianxiang Tian
Keyword(s):  
Equation Of State ◽  
Thermodynamic Properties ◽  
Hard Sphere ◽  
Equations Of State ◽  
The Past ◽  
Complex Interactions ◽  
Structures And Properties ◽  
The One ◽  
Real Fluids

As is well-known, the structures and thermodynamic properties of fluids are determined by the complex interactions, i.e., the repulsive one and the attractive one, among particles. The simplest equation-of-state (EOS) model maybe the one of hard sphere repulsion plus or multiplying some attraction. Followed by the rapid promotion of the accuracy of hard sphere EOS in the past dozens of years, one question rises as whether more accurate hard sphere repulsion derives better prediction of the structures and properties of fluids with a special attraction. In this work, we used two repulsions with clearly different accuracy and some attractions to construct series equations of state (EOSs) for real fluids, and then we discussed the saturated properties at liquid–gas equilibrium. We found that the answer to the question aforementioned is not definitely standing.

scholarly journals Characterization of GEKKO/HIPER-Driven Shock Waves for Equation-of-State Experiments in Ultra-High-Pressure Regime

2004 ◽  
Vol 80 (6) ◽  
pp. 486-491 ◽  
Author(s):  
Norimasa OZAKI ◽  
Kazuo A. TANAKA ◽  
Takatoshi ONO ◽  
Kikuo TAKAMATSU ◽  
Keiji NAGAI ◽  
...  
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Shock Waves ◽  
Ultra High Pressure ◽  
Pressure Regime

Study of High-Pressure Physical Properties of Marine Heavy Oil

2016 ◽  
Vol 693 ◽  
pp. 411-418
Author(s):  
S.Q. Kang ◽  
Y.P. You ◽  
M.Y. Feng
Keyword(s):  
Mathematical Model ◽  
High Pressure ◽  
Equation Of State ◽  
Physical Properties ◽  
Bulk Modulus ◽  
Heavy Oil ◽  
Dynamic Viscosity ◽  
Correlation Coefficients ◽  
Temperature And Pressure ◽  
The Mathematical Model

This paper obtains the formula for calculating fuel dynamic viscosity based on the Barus formula and Eying formula from both macroscopic and microscopic perspectives, studies the mathematical model of fuel bulk modulus changing with temperature and pressure based on equation of state for gases and solids, and computes the fitting formula and correlation coefficients of dynamic viscosity and bulk modulus based on IFO 180 test data. The result indicates that the calculation models for fuel dynamic viscosity and bulk modulus are effective.

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