Applications of Computer Science in Environmental Models

International Journal of Latest Technology in Engineering, Management & Applied Science (IJLTEMAS)
Volume VI, Issue III, March 2017 | ISSN 2278-2540
www.ijltemas.in Page 94
Applications of Computer Science in Environmental
Models
S. V. Khedkar1
, Dr. N. W. Ingole 2
1
Department Of Chemical Engineering College Of Engineering and Technology,
NH-6, Murtizapur Road, Babhulgaon (Jh) Akola 444104, Maharashtra State
2
Professor and Dean R & D, PRMIT & R Bandera, Amravati.
Abstract: - Computation is now regarded as an equal and
indispensable partner, along with theory and experiment, in the
advance of scientific knowledge and engineering practice.
Numerical simulation enables the study of complex systems and
natural phenomena that would be too expensive or dangerous, or
even impossible, to study by direct experimentation. The quest
for ever higher levels of detail and realism in such simulations
requires enormous computational capacity, and has provided the
impetus for dramatic breakthroughs in computer algorithms and
architectures. Due to these advances, computational scientists
and engineers can now solve large-scale problems that were once
thought intractable. Computational science and engineering
(CSE) is a rapidly growing multidisciplinary area with
connections to the sciences, engineering, and mathematics and
computer science. CSE focuses on the development of problem-
solving methodologies and robust tools for the solution of
scientific and engineering problems. We believe that CSE will
play an important if not dominating role for the future of the
scientific discovery process and engineering design. The
computation science is now being used widely for environmental
engineering calculations. The behavior of environmental
engineering systems and processes can be studied with the help
of computation science and understanding as well as better
solutions to environmental engineering problems can be
obtained.
Key Words: algorithms, computation, environmental engineering,
simulation.
I. INTRODUCTION
hemistry. Computational chemistry (CC) is widely used
in academic and industrial research. Computed molecular
structures, e.g., very often are more reliable than
experimentally determined ones. According to "Chemical &
Engineering News," the newsletter of the American Chemical
Society, Computational Chemistry has developed from a "nice
to have"' to a "must-have"' tool . The main incentive of CC is
the prediction of chemical phenomena based on models which
relate either to first principles theory ("rigorous models"), to
statistical ensembles governed by the laws of classical physics
or thermodynamics, or simply to empirical knowledge. In real
problem solving situations, these models are often combined
to form "hybrid models" where only the critical part of the
problem is treated at the rigorous level of theory. Rigorous
theory in the molecular context is synonymous with quantum
mechanics, i.e., solving the Schrödinger equation for a
molecular complex with or without the presence of external
perturbation (photons, electric fields, etc.). There are a
number of methods available which provide approximate
solutions to the Schrödinger equation (Hartree - Fock and
Density Functional theory, e.g.). Simulation is used to predict
properties of large and complex entities such as a liquid, the
folding of a protein in solution, or the elasticity of a polymer.
Finally, empirical models most often try to establish
correlations between the structure of a molecule and its
(pharmaceutical) activity. Simulations and quantum chemical
calculations, on the other hand, very often are extremely
compute-intensive due to the number of degrees of freedom
and the complexity of the terms to be evaluated. The high
accuracy required in these calculations sets restrictions with
regard to the method used to solve the partial differential
equations (PDEs) involved. Further information is available at
the website for the International Union of Pure and Applied
Chemistry.
Bio engineering. Historically, engineers have used chemistry,
thermodynamics, and transport to design chemical processes.
Now these fundamental processes are applied to the
understanding of complex biological phenomena that are
governed by the same physical laws. Computer models are
being used to understand and to develop treatments for
glaucoma, to understand and to fabricate bio artificial
materials for example bio artificial arteries, and for studying
the normal and pathologic response of soft hydrated tissues in
the human musculoskeletal system.
II. APPLICATION OF COMPUTATIONAL SCIENCE IN
ENVIRONMENTAL ENGINEERING
Computational science as mentioned above can be used in
multiple areas for the inter conversion of data to obtain a final
software program. This has been shown in detail with a case
study below.
A. Materials and Methods
C

Fig 1 Batch sonication process
Sonication is a process of advanced oxidation in which the
sample solution is irradiated with the ultrasonic waves (A.S.
Stasinakis2005, Mira Petrovic, 2011) . The reactor used in
this case is the probe reactor. The irradiation causes physical,
chemical and biological changes in the water.( K. S. Gandhi
and R. Kumar 1994, Kenneth S. Suslick, 1999, L. H.
Thompson and L.K.Doraiswamy 1999, Uma Mukherji, 2003).
It is seen that the process also affects the Chemical Oxygen
Demand which was verified using standard method (APHA,
2005).
The solution of aspirin having concentration of 700 mg/L was
prepared by adding two disprin tablets to 1000 ml deionised
water of laboratory grade. The single tablet of aspirin contains
350 mg aspirin by weight. The tablet is self dispersible and
dissolves by itself. A slight stirring may be done at the end
with a glass rod if required. The detailed pre-sonication
observations for this concentration have been reported in table
1 below.( Royal Society of Chemistry, 2003, R.K. Maheswari
et al. 2010)
B Observations
Table 1 Presonication sample parameters observed
S. No Parameter Observed Observed Value
1. pH 3.1
2. Total Dissolved Solids TDS 152 ppm
3. Conductivity 200 µS/cm
4. Sample Volume 500 ml
5. Sonication Frequency 20 kHz
6. Sonication Mode Continuous
7. Initial Concentration of Sample 700 mg/L
Table 2 postsonication sample parameters observed
S. No
Amplitude of
Sonication in
%
Time of sonication
In mints in minutes
End point of
titration for non
sonicated sample in
ml
End point of
titration for
sonicated sample
in ml
% Aspirin at start
of sonication 700
mg/L
% Aspirin
Degraded at the
end of sonication
1. 10 05 2.3 1.2 100 47.83
2. 20 05 2.3 0.8 100 65.22
3. 30 05 2.3 0.7 100 69.57
4. 40 05 2.3 0.7 100 69.57
5. 50 05 2.3 0.6 100 73.92
6. 60 05 2.3 0.5 100 78.27
7. 70 05 2.3 0.4 100 82.61
8. 80 05 2.3 0.4 100 82.61
9. 90 05 2.3 0.4 100 82.61
10 100 05 2.3 0.3 100 86.96
11. 10 10 2.3 0.5 100 78.27
12. 20 10 2.3 0.5 100 78.27
13. 30 10 2.3 0.5 100 78.27
14. 40 10 2.3 0.4 100 82.61
15. 50 10 2.3 0.4 100 82.61
16. 60 10 2.3 0.4 100 82.61
17. 70 10 2.3 0.3 100 86.96
18. 80 10 2.3 0.3 100 86.96
19. 90 10 2.3 0.2 100 91.30
20 100 10 2.3 0.2 100 91.30
21. 10 15 2.3 0.4 100 82.61
22. 20 15 2.3 0.2 100 91.30
23. 30 15 2.3 0.2 100 91.30
24. 40 15 2.3 0.2 100 91.30
25. 50 15 2.3 0.2 100 91.30
26. 60 15 2.3 0.2 100 91.30
27. 70 15 2.3 0.2 100 91.30
28. 80 15 2.3 0.2 100 91.30
29. 90 15 2.3 0.2 100 91.30
30. 100 15 2.3 0.2 100 91.30

C Program development in C++
If a value for biodegradation was reported as the % BOD
(Biochemical Oxygen Demand) or as the percentage of
chemical degraded then this information can be converted to a
half-life estimate. Assuming first order decay from an initial
quantity C0 to Ca in time t gives (Jon Arnot et al., 2005, P. C.
Jain 2013, Charles G hill Jr., Thatcher Root, 2003, Salil K.
Ghoshal 1997)
Ca = C0 exp. (-kt) (1)
Where, k is the reaction rate constant. The percent loss or
BOD is then
BOD = 100 x (C0-Ca/C0) = 100 x (1- exp.) (- kt) (2)
From which k can be calculated as
k = (-1/t) ln (100 - % BOD/100) (3)
The half life t1/2 is then 0.693/k or
t1/2 = - 0.693 t/ln (100 - % BOD / 100) (4)
This is the case for kinetic modeling (Catherine A. Peters
2001, Yanhui Hu, 2011)
D Sample data
C++ Program
#include<iostream>
#include<math.h>
#include<stdlib.h>
#include <fstream>
#include<string>
#include <iomanip>
using namespace std;
int main(int argc, char *argv[])
{
if(argc!=(atoi(argv[1])+3))
{
cout<<"Enter appropriate arguments";
exit(1);
}
else
{
int i,a;
double k[15],t[15],x[15],h[15],p,c[15];
a= atoi(argv[2]);
cout<<"Amplitude is "<<a<<endl;
cout<<"The value of time aren";
for(i=0;i<atoi(argv[1]);i++)
{
t[i]=5+i*5;
cout<<t[i]<<"t";
}
cout<<endl;
cout<<"The input values are"<<endl;
{
x[i]= atof(argv[i+3]);
cout<<x[i]<<"t";
}
cout<<endl;
{
c[i]=log(100/(100-x[i]));
k[i]=(1/t[i])*c[i];
h[i]=0.693/k[i];
}
cout<<"The value of constant aren";
{
cout<<c[i]<<"t";
}
cout<<endl;
cout<<"The rate constant k isn";
{
cout<<k[i]<<"t";
}
cout<<endl;
cout<<"The half life time t0.5 isn";
{
cout<<h[i]<<"t";
}
cout<<endl;
p=(a*a)/double(2*1000*1500);
cout<<"The value of intensity is "<<scientific<<p<<endl;
ofstream outdata;
outdata.open("readings.csv", ios::app);
outdata<<"Table for amplitude "<<a<<endl<<endl;
outdata<<"Time of Sonication"<<",";
{
outdata<< t[i];
outdata<< ",";
}
outdata<<endl;
outdata<<"% Aspirin at end of Sonication"<<",";
{
outdata<< x[i];
outdata<< ",";
}
outdata<<endl;
outdata<<"Value of ln(C0/Ca"<<",";
{
outdata<< c[i];

outdata<< ",";
}
outdata<<endl;
outdata<<"Value of constant k"<<",";
{
outdata<< k[i];
outdata<< ",";
}
outdata<<endl;
outdata<<"Value of half life t0.5"<<",";
{
outdata<< h[i];
outdata<< ",";
}
outdata<<endl<<endl;
outdata<<"Values of
intensity"<<scientific<<p<<endl<<endl<<endl<<endl;
outdata.close();
return 0;
}
}
Data obtained in terms of rate constant (k) and half life (t1/2)
using above program in C++
Data obtained for rate constant (k) and half life (t1/2) for
different amplitudes of sonication.
III. CONCLUSIONS
The program in C++ was successfully developed and utilized
for calculations relating to both Chemical Engineering and
Civil Engineering (Environmental Engineering). It did not
only simplify the work but this progam can now be used to
make any number of calculations. The data thus obtained can
be modeled and validated.
REFERENCES
[1]. A.S. Stasinakis, “Use Of Selected Advanced Oxidation Processes
(Aops) For Wastewater Treatment – A Mini Review”, Global Nest
Journal, Vol 10, No 3, pp 376-385, 2008
[2]. APHA, “Standard Methods for the Examination of Water and
Wastewater” Washington DC, 21 st (Centennial) Edition, 2005.
[3]. “aspirin”- A Curriculum Resource For Post-16 Chemistry And
Science CoursesCompiled by David Lewis Edited by Colin
Osborne and Maria Pack second edition, Printed by the Royal
Society of Chemistry, 2003,ISBN 0–85404–388–8,pp 1-31
[4]. Charles G hill Jr., Thatcher Root, Introduction To Chemical
Engineering Kinetics And Reactor Design, second edition, 2003,
published by John Wiley &Sons, Inc., Hoboken, New Jersey,
second editionISBN no 979-1-118-36825,pp-30-53.
[5]. Catherine A. Peters 2001, “Statistics for Analysis of Experimental
Data”, Environmental Engineering Processes Laboratory Manual,
pp 1-25.
[6]. Jain P.C. 2013, “Engineering Chemistry”, published by
DhanpatRai Publishing Company (P) Ltd. 15 th
Edition P-3.
[7]. Jon Arnot, Todd Gowin, Don Mackay 2005, Canadian
Environment Report On Development And Application Of Models
Of Chemical Fate In Canada, (practical methods for estimating
environmental biodegradation rates),pp 2-48.
[8]. Kenneth S. Suslick, 1999, “Acoustic cavitation and its chemical
consequences, Phil. Trans.R. Soc. Lond.” A (1999) 357, pp 335-
353.

[9]. K. S. Gandhi and R. Kumar 1994, “Sonochemical Reaction
Engineering”, Sadhana, Vol 19, part 6, December 1994, pp 1055-
1076.
[10]. L. H. Thompson and L.K.Doraiswamy 1999, “Sonochemistry:
Science and Engineering”,Ind. Eng. Chem. Res.1999,38, pp 1215-
1249.
[11]. Mira Petrovic, 2011 Advanced Oxidation Processes (Aops)
“Applied For Wastewater and Drinking Water Treatment.
Elimination of Pharmaceuticals, the Holistic Approach to
Environment,” 1(2011)2, pp 63-74.
[12]. R.K. Maheswari, Harish K Chandrawanshi, Neerja Gupta 2010,
“Quantitative Estimation Of Aspirin In Tablets And Bulk Sample
Using Metformin Hydrochloride As Hydrotropic”, Vol 2, Issue 1,
2010,pp 20-23.
[13]. Salil K. Ghoshal, Shyamlal K. Sanyal, Siddhatha Datta 1997,
Introduction to Chemical Engineering 1993, Tata Macgraw-Hill
Publishing Limited, ISBN no. 0-07-460140-7,pp 318,319.
[14]. T.J. Mason andJ.P.Lorimer 2002, “Applied Sonochemistry: Uses
Of Power Ultrasound in Chemistry and Processing”. Wiley – VCH
Verlag GmbH & Co. KGaA. ISBNs: 3-527-30205-0 (Hardback) 3-
527-60054-x(Electronic).
[15]. Yanhui Hu, 2011,“Linear Regression 101”, Journal of Validation
Technology [Spring 2011]pp 15-22.
[16]. Uma Mukherji, 2003, “Engineering Physics”, Narosa Publishing
House, ISBN 81-7319-240-5, pp 69-84.
[17]. Chemical and Engineering News, May 1997.
[18]. International Union of Pure and Applied Chemistry (IUPAC)
(http://www.chem.qmw.ac.uk/iupac/).

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