Chemistry: New Applications
http://www.maplesoft.com/applications/category.aspx?cid=188
en-us2017 Maplesoft, A Division of Waterloo Maple Inc.Maplesoft Document SystemWed, 26 Jul 2017 00:35:55 GMTWed, 26 Jul 2017 00:35:55 GMTNew applications in the Chemistry categoryhttp://www.mapleprimes.com/images/mapleapps.gifChemistry: New Applications
http://www.maplesoft.com/applications/category.aspx?cid=188
Mathematics for Chemistry
https://www.maplesoft.com/applications/view.aspx?SID=154267&ref=Feed
This interactive electronic textbook in the form of Maple worksheets comprises two parts.
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Part I, mathematics for chemistry, is supposed to cover all mathematics that an instructor of chemistry might hope and expect that his students would learn, understand and be able to apply as a result of sufficient courses typically, but not exclusively, presented in departments of mathematics. Its nine chapters include (0) a summary and illustration of useful Maple commands, (1) arithmetic, algebra and elementary functions, (2) plotting, descriptive geometry, trigonometry, series, complex functions, (3) differential calculus of one variable, (4) integral calculus of one variable, (5) multivariate calculus, (6) linear algebra including matrix, vector, eigenvector, vector calculus, tensor, spreadsheet, (7) differential and integral equations, and (8) probability, distribution, treatment of laboratory data, linear and non-linear regression and optimization.
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Part II presents mathematical topics typically taught within chemistry courses, including (9) chemical equilibrium, (10) group theory, (11) graph theory, (12a) introduction to quantum mechanics and quantum chemistry, (14) applications of Fourier transforms in chemistry including electron diffraction, x-ray diffraction, microwave spectra, infrared and Raman spectra and nuclear-magnetic-resonance spectra, and (18) dielectric and magnetic properties of chemical matter.
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Other chapters are in preparation and will be released in due course.<img src="/view.aspx?si=154267/molecule.PNG" alt="Mathematics for Chemistry" align="left"/>This interactive electronic textbook in the form of Maple worksheets comprises two parts.
<BR><BR>
Part I, mathematics for chemistry, is supposed to cover all mathematics that an instructor of chemistry might hope and expect that his students would learn, understand and be able to apply as a result of sufficient courses typically, but not exclusively, presented in departments of mathematics. Its nine chapters include (0) a summary and illustration of useful Maple commands, (1) arithmetic, algebra and elementary functions, (2) plotting, descriptive geometry, trigonometry, series, complex functions, (3) differential calculus of one variable, (4) integral calculus of one variable, (5) multivariate calculus, (6) linear algebra including matrix, vector, eigenvector, vector calculus, tensor, spreadsheet, (7) differential and integral equations, and (8) probability, distribution, treatment of laboratory data, linear and non-linear regression and optimization.
<BR><BR>
Part II presents mathematical topics typically taught within chemistry courses, including (9) chemical equilibrium, (10) group theory, (11) graph theory, (12a) introduction to quantum mechanics and quantum chemistry, (14) applications of Fourier transforms in chemistry including electron diffraction, x-ray diffraction, microwave spectra, infrared and Raman spectra and nuclear-magnetic-resonance spectra, and (18) dielectric and magnetic properties of chemical matter.
<BR><BR>
Other chapters are in preparation and will be released in due course.154267Tue, 30 May 2017 04:00:00 ZProf. John OgilvieProf. John OgilvieChemical Kinetics Reaction Rate Estimation
https://www.maplesoft.com/applications/view.aspx?SID=153983&ref=Feed
This application estimates the rate parameters for a reversible reaction with dimerization of an intermediate.
<BR><BR>
It does this by
<UL>
<LI>parameterizing (with respect to the rate parameters) the numerical solution of the different equations that describe the reaction kinetics
<LI>calculating the sum of the square of the errors between the model predictions and experimental data
<LI>minimizing the sum of the square of the errors to find the best fit values of the rate parameters
</UL><img src="/view.aspx?si=153983/CKRR_Estimation.png" alt="Chemical Kinetics Reaction Rate Estimation" align="left"/>This application estimates the rate parameters for a reversible reaction with dimerization of an intermediate.
<BR><BR>
It does this by
<UL>
<LI>parameterizing (with respect to the rate parameters) the numerical solution of the different equations that describe the reaction kinetics
<LI>calculating the sum of the square of the errors between the model predictions and experimental data
<LI>minimizing the sum of the square of the errors to find the best fit values of the rate parameters
</UL>153983Wed, 02 Mar 2016 05:00:00 ZSamir KhanSamir KhanParameter Estimation for a Chemical Reaction
https://www.maplesoft.com/applications/view.aspx?SID=153782&ref=Feed
<p>This application estimates the rate parameters for a reversible reaction with dimerization of an intermediate. It does this by</p>
<ul>
<li>parameterizing the numerical solution of the different equations that describe the reaction kinetics (with respect to the rate constants)</li>
<li>defining a procedure that calculates the sum of the square of the errors between the model predictions and experimental data,</li>
<li>and minimizing the sum of the square of the errors to find the best fit values of the rate constants</li>
</ul><img src="/view.aspx?si=153782/chemical_kinetics.png" alt="Parameter Estimation for a Chemical Reaction" align="left"/><p>This application estimates the rate parameters for a reversible reaction with dimerization of an intermediate. It does this by</p>
<ul>
<li>parameterizing the numerical solution of the different equations that describe the reaction kinetics (with respect to the rate constants)</li>
<li>defining a procedure that calculates the sum of the square of the errors between the model predictions and experimental data,</li>
<li>and minimizing the sum of the square of the errors to find the best fit values of the rate constants</li>
</ul>153782Thu, 09 Apr 2015 04:00:00 ZSamir KhanSamir KhanCalibrating Response Curves for the Concentration of Melatonin Sulfate in Human Urine
https://www.maplesoft.com/applications/view.aspx?SID=153783&ref=Feed
<p>This application calibrates response curves against data from an immunoassay that records the concentration of melatonin in human urine and its optical density.</p>
<p>Melatonin is excreted by the pineal gland and regulates human circadian rhythms. Deviations outside of normal boundaries may indicate sleep disorders, depression, schizophrenia, or a range of other conditions.</p><img src="/view.aspx?si=153783/melatonin.png" alt="Calibrating Response Curves for the Concentration of Melatonin Sulfate in Human Urine" align="left"/><p>This application calibrates response curves against data from an immunoassay that records the concentration of melatonin in human urine and its optical density.</p>
<p>Melatonin is excreted by the pineal gland and regulates human circadian rhythms. Deviations outside of normal boundaries may indicate sleep disorders, depression, schizophrenia, or a range of other conditions.</p>153783Thu, 09 Apr 2015 04:00:00 ZSamir KhanSamir KhanAnalysis of basic equations of state (II)
https://www.maplesoft.com/applications/view.aspx?SID=134136&ref=Feed
<p>This is the second of a series of Maple worksheets developed for teaching chemical thermodynamics.</p>
<p>Given a two-constant equation of state (the worksheet includes the most common), this worksheet calculates its critical point, reduced form, volumetric coefficients, Boyle's temperature, virial expansion and internal pressure.</p><img src="/view.aspx?si=134136/436839\ae00ea34ed62fd64822a9ee2652b3c1c.gif" alt="Analysis of basic equations of state (II)" align="left"/><p>This is the second of a series of Maple worksheets developed for teaching chemical thermodynamics.</p>
<p>Given a two-constant equation of state (the worksheet includes the most common), this worksheet calculates its critical point, reduced form, volumetric coefficients, Boyle's temperature, virial expansion and internal pressure.</p>134136Sat, 12 May 2012 04:00:00 ZChristian Viales MonteroChristian Viales MonteroVan der Waals equation of state (I)
https://www.maplesoft.com/applications/view.aspx?SID=134131&ref=Feed
<p>This is the first of a series of Maple worksheets developed for teaching chemical thermodynamics.</p>
<p>Given the van der Waals' constants, this worksheet plots: a) the PV van der Waals' isotherms as-given by the equation, b) the PV isotherms based on Maxwell's construction, c) the compressibility factor isotherms based on the low pressure series expansion, and d) the compressibility factor isotherms based on Maxwell's construction. All procedures are independent and were developed to work with the classic interface.</p><img src="/view.aspx?si=134131/436827\41b8ef0a763a603085145e0cf8cd9b47.gif" alt="Van der Waals equation of state (I)" align="left"/><p>This is the first of a series of Maple worksheets developed for teaching chemical thermodynamics.</p>
<p>Given the van der Waals' constants, this worksheet plots: a) the PV van der Waals' isotherms as-given by the equation, b) the PV isotherms based on Maxwell's construction, c) the compressibility factor isotherms based on the low pressure series expansion, and d) the compressibility factor isotherms based on Maxwell's construction. All procedures are independent and were developed to work with the classic interface.</p>134131Sat, 12 May 2012 04:00:00 ZChristian Viales MonteroChristian Viales MonteroKramers-Kronig Analysis of Spectral Data
https://www.maplesoft.com/applications/view.aspx?SID=129501&ref=Feed
<p>This application analyses experimental spectral reflection data with a Kramers-Kronig transform. Kramers-Kronig analysis is a technique employed by spectroscopists to investigate the relationship between the dispersion and dissipation of spectroscopy data.</p><img src="/applications/images/app_image_blank_lg.jpg" alt="Kramers-Kronig Analysis of Spectral Data" align="left"/><p>This application analyses experimental spectral reflection data with a Kramers-Kronig transform. Kramers-Kronig analysis is a technique employed by spectroscopists to investigate the relationship between the dispersion and dissipation of spectroscopy data.</p>129501Mon, 09 Jan 2012 05:00:00 ZMaplesoftMaplesoftChemical Equilibrium. Revised edition
https://www.maplesoft.com/applications/view.aspx?SID=129394&ref=Feed
<p><span>This worksheet describes chemical equilibrium at a general chemistry level. Basic concepts such as reaction quotient, equilibrium quotient and Le Châtelier's principle are explained with various practical chemistry examples. Characteristic problems about inorganic and mostly analytical chemistry in aqueous solution are adressed with exercises, plots and animations.</span></p><img src="/view.aspx?si=129394/alpha.jpg" alt="Chemical Equilibrium. Revised edition" align="left"/><p><span>This worksheet describes chemical equilibrium at a general chemistry level. Basic concepts such as reaction quotient, equilibrium quotient and Le Châtelier's principle are explained with various practical chemistry examples. Characteristic problems about inorganic and mostly analytical chemistry in aqueous solution are adressed with exercises, plots and animations.</span></p>129394Fri, 06 Jan 2012 05:00:00 ZRicardo HidalgoRicardo HidalgoChemical Equilibrium
https://www.maplesoft.com/applications/view.aspx?SID=127301&ref=Feed
<div>
<p>This worksheet describes chemical equilibrium at a general chemistry level. Basic concepts such as reaction quotient, equilibrium quotient and Le Châtelier's principle are explained with various practical chemistry examples. Characteristic problems about inorganic and mostly analytical chemistry in aqueous solution are adressed with exercises, plots and animations.</p>
</div><img src="/view.aspx?si=127301/alpha.jpg" alt="Chemical Equilibrium" align="left"/><div>
<p>This worksheet describes chemical equilibrium at a general chemistry level. Basic concepts such as reaction quotient, equilibrium quotient and Le Châtelier's principle are explained with various practical chemistry examples. Characteristic problems about inorganic and mostly analytical chemistry in aqueous solution are adressed with exercises, plots and animations.</p>
</div>127301Wed, 02 Nov 2011 04:00:00 ZRicardo HidalgoRicardo HidalgoDensity of Probability of an Electron near the Nucleus
https://www.maplesoft.com/applications/view.aspx?SID=95272&ref=Feed
<p>In many situations is necesary to calculate the density of probability to find an electron near the nucleus. In this short article we calculate such probabilities in order to avoid the calculations and simplifications behind the problem. Due to the purpose of this article I will only expose the method to get the result for the s orbitals. The calculations can be easily arranged to produce the same results for other types of orbitals such as the p or d orbitals.<br /><br /></p><img src="/view.aspx?si=95272/95272.png" alt="Density of Probability of an Electron near the Nucleus" align="left"/><p>In many situations is necesary to calculate the density of probability to find an electron near the nucleus. In this short article we calculate such probabilities in order to avoid the calculations and simplifications behind the problem. Due to the purpose of this article I will only expose the method to get the result for the s orbitals. The calculations can be easily arranged to produce the same results for other types of orbitals such as the p or d orbitals.<br /><br /></p>95272Tue, 20 Jul 2010 04:00:00 ZDaniel Alonso HerculesDaniel Alonso HerculesQuality Control of a Paint Production Process
https://www.maplesoft.com/applications/view.aspx?SID=6589&ref=Feed
Quality control in terms of paint production consists of sampling at regular intervals to ensure that the end
product meets a set of target criteria, which include desired yield and concentration levels. These criteria are
determined by developing a model to accurately represent the reaction kinetics of the system. With a highly
accurate model of the chemical process one can quickly identify and correct sources of error during the
production process.<img src="/view.aspx?si=6589/thumb.gif" alt="Quality Control of a Paint Production Process" align="left"/>Quality control in terms of paint production consists of sampling at regular intervals to ensure that the end
product meets a set of target criteria, which include desired yield and concentration levels. These criteria are
determined by developing a model to accurately represent the reaction kinetics of the system. With a highly
accurate model of the chemical process one can quickly identify and correct sources of error during the
production process.6589Thu, 28 Aug 2008 00:00:00 ZMaplesoftMaplesoftChemical Equilibrium Computation
https://www.maplesoft.com/applications/view.aspx?SID=4866&ref=Feed
Minimization of Gibbs energy function is the fundamental method of search of thermodynamic equilibrium. For some systems expression for Gibbs energy can be obtained explicitly. This worksheet demonstrates calculation of equilibrium for the process of partial methane oxidation both with methane cracking and without that. Worksheet presented can be applied for other chemical systems with arbitrary number of independent both homogeneous and heterogeneous reactions if appropriate thermodynamic data are available.<img src="/view.aspx?si=4866/BlueBird-front.jpg" alt="Chemical Equilibrium Computation" align="left"/>Minimization of Gibbs energy function is the fundamental method of search of thermodynamic equilibrium. For some systems expression for Gibbs energy can be obtained explicitly. This worksheet demonstrates calculation of equilibrium for the process of partial methane oxidation both with methane cracking and without that. Worksheet presented can be applied for other chemical systems with arbitrary number of independent both homogeneous and heterogeneous reactions if appropriate thermodynamic data are available.4866Mon, 05 Feb 2007 00:00:00 ZAndrey NikitinAndrey NikitinSolving the Viscous Composite Cylinder Problem by Sokolov's Method
https://www.maplesoft.com/applications/view.aspx?SID=1760&ref=Feed
The paper presents some thoughts about the plane strain problem of the viscous orthotropic composite materials cylinder under internal and external pressure with respect to using the average approximating method . To compute the interior stress , from the elastic solution we use the Volterra’s principle and Sokolov’s method in the corresponding integral equation to find the viscous solution<img src="/view.aspx?si=1760/composite.jpg" alt="Solving the Viscous Composite Cylinder Problem by Sokolov's Method" align="left"/>The paper presents some thoughts about the plane strain problem of the viscous orthotropic composite materials cylinder under internal and external pressure with respect to using the average approximating method . To compute the interior stress , from the elastic solution we use the Volterra’s principle and Sokolov’s method in the corresponding integral equation to find the viscous solution1760Wed, 05 Jul 2006 00:00:00 ZDr. Co TranDr. Co TranProfessional Tips & Techniques: Using Scientific Constants in Maple
https://www.maplesoft.com/applications/view.aspx?SID=1724&ref=Feed
Maple includes an extensive ScientificConstants package that provides access to the values of various constant physical quantities.
Such values can be used to solve equations in fields such as chemistry and physics. The ScientificConstants package also provides the units for each of the constant values, allowing for greater understanding of the equation as well as units matching for error checking of the solution.
The quantities available in the ScientificConstants package are divided into two distinct categories.
1. physical constants
2. properties of the chemical elements (and their isotopes)
This document will highlight the uses of the ScientificConstants package in Maple, and provides some examples of its use.<img src="/view.aspx?si=1724/TTMarApr.jpg" alt="Professional Tips & Techniques: Using Scientific Constants in Maple" align="left"/>Maple includes an extensive ScientificConstants package that provides access to the values of various constant physical quantities.
Such values can be used to solve equations in fields such as chemistry and physics. The ScientificConstants package also provides the units for each of the constant values, allowing for greater understanding of the equation as well as units matching for error checking of the solution.
The quantities available in the ScientificConstants package are divided into two distinct categories.
1. physical constants
2. properties of the chemical elements (and their isotopes)
This document will highlight the uses of the ScientificConstants package in Maple, and provides some examples of its use.1724Mon, 27 Mar 2006 00:00:00 ZMaplesoftMaplesoftChemical Equilibrium Model
https://www.maplesoft.com/applications/view.aspx?SID=1674&ref=Feed
Modeling chemical equilibrium of target compounds is of interest when controlling the pH, alkalinity or corrosivity of drinking water.
As part of this approach, one must determine the contribution rates of various components to mixtures which have given (known or prescribed) chemical characteristics.
In the example presented, we want to determine the concentrations of several components of phosphoric acid such that the resulting pH value is equal to 8, and the total phosphate concentration is 0.1 mols.
This worksheet requires that the Global Optimization Toolbox has been added to Maple.<img src="/view.aspx?si=1674/eqm.JPG" alt="Chemical Equilibrium Model" align="left"/>Modeling chemical equilibrium of target compounds is of interest when controlling the pH, alkalinity or corrosivity of drinking water.
As part of this approach, one must determine the contribution rates of various components to mixtures which have given (known or prescribed) chemical characteristics.
In the example presented, we want to determine the concentrations of several components of phosphoric acid such that the resulting pH value is equal to 8, and the total phosphate concentration is 0.1 mols.
This worksheet requires that the Global Optimization Toolbox has been added to Maple.1674Mon, 10 Oct 2005 04:00:00 ZDr. Janos PinterDr. Janos PinterApplication of combinatorial analysis to flowsheet synthesis of chemical plants
https://www.maplesoft.com/applications/view.aspx?SID=1352&ref=Feed
The task of this application is to synthesize chemical plant flowsheets to make specified products. The method requires a toolkit of information about the synthesis problem.The toolkit includes: a set of available raw materials, a set of required products, by-product specifications, and a set of unit operation functions that convert inlet materials into outlet materials<img src="/view.aspx?si=1352/475.jpg" alt="Application of combinatorial analysis to flowsheet synthesis of chemical plants" align="left"/>The task of this application is to synthesize chemical plant flowsheets to make specified products. The method requires a toolkit of information about the synthesis problem.The toolkit includes: a set of available raw materials, a set of required products, by-product specifications, and a set of unit operation functions that convert inlet materials into outlet materials1352Mon, 25 Jul 2005 00:00:00 ZLee PartinLee PartinThe Scientific Error Analysis Package
https://www.maplesoft.com/applications/view.aspx?SID=4386&ref=Feed
The new ScientificErrorAnalysis package provides representation and construction of numerical quantities that have a value and associated error, which is a measure of the degree of precision to which the quantity's value is known. Given the errors of base quantities, you can automatically compute the errors of quantities derived from them, as well as correlations and covariances between them.<img src="/view.aspx?si=4386//applications/images/app_image_blank_lg.jpg" alt="The Scientific Error Analysis Package" align="left"/>The new ScientificErrorAnalysis package provides representation and construction of numerical quantities that have a value and associated error, which is a measure of the degree of precision to which the quantity's value is known. Given the errors of base quantities, you can automatically compute the errors of quantities derived from them, as well as correlations and covariances between them.4386Thu, 15 May 2003 14:08:42 ZMaplesoftMaplesoftHydrogen 3D Contours
https://www.maplesoft.com/applications/view.aspx?SID=4329&ref=Feed
This worksheet demonstrates the use of Maple for calculating and displaying 3D contour plots of various hydrogen atomic orbitals and probability density of your choice.
This can be used in the area of physics,chemistry,quantum mechanics application. It illustrates how hydrogen atomic orbitals can be computed and displayed in 3D.<img src="/view.aspx?si=4329//applications/images/app_image_blank_lg.jpg" alt="Hydrogen 3D Contours" align="left"/>This worksheet demonstrates the use of Maple for calculating and displaying 3D contour plots of various hydrogen atomic orbitals and probability density of your choice.
This can be used in the area of physics,chemistry,quantum mechanics application. It illustrates how hydrogen atomic orbitals can be computed and displayed in 3D.4329Fri, 01 Nov 2002 10:40:28 ZProf. Takao TakeuchiProf. Takao TakeuchiDesign a Ring
https://www.maplesoft.com/applications/view.aspx?SID=4308&ref=Feed
This Maplet application allows users to calculate how much it will cost to get a custom sized wedding ring.
The user can specify the radius, thickness, width and material of the wedding ring then calculate the price of the wedding ring.
If the user has a budget, they can enter in the max price they can afford and calculate how thick or how wide the wedding ring can be.<img src="/view.aspx?si=4308/ring.gif" alt="Design a Ring" align="left"/>This Maplet application allows users to calculate how much it will cost to get a custom sized wedding ring.
The user can specify the radius, thickness, width and material of the wedding ring then calculate the price of the wedding ring.
If the user has a budget, they can enter in the max price they can afford and calculate how thick or how wide the wedding ring can be.4308Wed, 18 Sep 2002 09:54:35 ZJoanna YehJoanna YehOptimization with sequential simplex of variable size
https://www.maplesoft.com/applications/view.aspx?SID=4289&ref=Feed
We present an algorithm for unconstrained optimization of experimental data in chemical kinetics using as method a sequential simplex of variable size. An animated plot of progress of a triangular simplex descending across a surface of to converge to an absolute minimum illustrates an implementation of this approach.<img src="/view.aspx?si=4289//applications/images/app_image_blank_lg.jpg" alt="Optimization with sequential simplex of variable size" align="left"/>We present an algorithm for unconstrained optimization of experimental data in chemical kinetics using as method a sequential simplex of variable size. An animated plot of progress of a triangular simplex descending across a surface of to converge to an absolute minimum illustrates an implementation of this approach.4289Wed, 31 Jul 2002 16:59:27 ZProf. J. OgilvieProf. J. Ogilvie