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67-485: ProMax is a chemical process simulator for process troubleshooting and design, developed and sold by Bryan Research and Engineering, Inc. Initially released in late 2005, ProMax is a continuance of two previous process simulators, PROSIM and TSWEET. ProMax is considered the industry standard for designing amine gas treating and glycol dehydration units. In 1974 Bryan Research and Engineering (BR&E) began developing simulation software for sulfur recovery units with

134-440: A chemical equation . While in a non-nuclear chemical reaction the number and kind of atoms on both sides of the equation are equal, for a nuclear reaction this holds true only for the nuclear particles viz. protons and neutrons. The sequence of steps in which the reorganization of chemical bonds may be taking place in the course of a chemical reaction is called its mechanism . A chemical reaction can be envisioned to take place in

201-540: A model -based representation of chemical , physical , biological , and other technical processes and unit operations in software. Basic prerequisites for the model are chemical and physical properties of pure components and mixtures, of reactions, and of mathematical models which, in combination, allow the calculation of process properties by the software. Process simulation software describes processes in flow diagrams where unit operations are positioned and connected by product or educt streams. The software solves

268-467: A chemical reaction is said to have occurred. A chemical reaction is therefore a concept related to the "reaction" of a substance when it comes in close contact with another, whether as a mixture or a solution ; exposure to some form of energy, or both. It results in some energy exchange between the constituents of the reaction as well as with the system environment, which may be designed vessels—often laboratory glassware . Chemical reactions can result in

335-470: A chemical transformation is the rearrangement of electrons in the chemical bonds between atoms. It can be symbolically depicted through a chemical equation , which usually involves atoms as subjects. The number of atoms on the left and the right in the equation for a chemical transformation is equal. (When the number of atoms on either side is unequal, the transformation is referred to as a nuclear reaction or radioactive decay .) The type of chemical reactions

402-475: A command-line interface. In 1976 this program was released under the name SULFUR. Amine sweetening , for which BR&E is most well known, was added in 1978 and the simulation package was renamed TSWEET. A second product, DEHY, was released in 1980 for modeling glycol dehydration units. Natural gas processing was added to the DEHY program in 1983 and the package was renamed PROSIM. In 1988 BR&E introduced

469-412: A dense core called the atomic nucleus surrounded by a space occupied by an electron cloud . The nucleus is made up of positively charged protons and uncharged neutrons (together called nucleons ), while the electron cloud consists of negatively charged electrons which orbit the nucleus. In a neutral atom, the negatively charged electrons balance out the positive charge of the protons. The nucleus

536-535: A directed beam in a vacuum in a mass spectrometer . Charged polyatomic collections residing in solids (for example, common sulfate or nitrate ions) are generally not considered "molecules" in chemistry. Some molecules contain one or more unpaired electrons, creating radicals . Most radicals are comparatively reactive, but some, such as nitric oxide (NO) can be stable. The "inert" or noble gas elements ( helium , neon , argon , krypton , xenon and radon ) are composed of lone atoms as their smallest discrete unit, but

603-439: A field where practitioners from chemistry , physics , computer science , mathematics , and engineering work together. Efforts are made to develop new and improved models for the calculation of properties. This includes for example the description of There are two main types of models: The equations and correlations are normally preferred because they describe the property (almost) exactly. To obtain reliable parameters it

670-552: A graphical user interface to both programs, a novelty for chemical process simulators at the time. TSWEET and PROSIM were both MS-DOS based programs and were both incorporated into ProMax. ProMax is a late generation Windows application which uses Microsoft Visio as the graphical user interface . Other capabilities were included in ProMax besides those already available in TSWEET and PROSIM enabling it to model almost any process in

737-411: A number of steps, each of which may have a different speed. Many reaction intermediates with variable stability can thus be envisaged during the course of a reaction. Reaction mechanisms are proposed to explain the kinetics and the relative product mix of a reaction. Many physical chemists specialize in exploring and proposing the mechanisms of various chemical reactions. Several empirical rules, like

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804-424: A particular substance per volume of solution , and is commonly reported in mol/ dm . In addition to the specific chemical properties that distinguish different chemical classifications, chemicals can exist in several phases. For the most part, the chemical classifications are independent of these bulk phase classifications; however, some more exotic phases are incompatible with certain chemical properties. A phase

871-405: A pure chemical substance that has its unique set of chemical properties, that is, its potential to undergo a certain set of chemical reactions with other substances. However, this definition only works well for substances that are composed of molecules, which is not true of many substances (see below). Molecules are typically a set of atoms bound together by covalent bonds , such that the structure

938-559: A specified composition or other parameter of the bottom and/or top product. The simulation calculates the chemical and physical properties of the product streams, each is assigned a unique number which is used in the mass and energy diagram. Process simulation uses models which introduce approximations and assumptions but allow the description of a property over a wide range of temperatures and pressures which might not be covered by available real data. Models also allow interpolation and extrapolation - within certain limits - and enable

1005-442: A steady state simulation. It can be seen as a multiple repeated steady state simulation (based on a fixed time step) with constantly changing parameters. Dynamic simulation can be used in both an online and offline fashion. The online case being model predictive control, where the real-time simulation results are used to predict the changes that would occur for a control input change, and the control parameters are optimised based on

1072-609: A substance may undergo and the energy changes that may accompany it are constrained by certain basic rules, known as chemical laws . Energy and entropy considerations are invariably important in almost all chemical studies. Chemical substances are classified in terms of their structure , phase, as well as their chemical compositions . They can be analyzed using the tools of chemical analysis , e.g. spectroscopy and chromatography . Scientists engaged in chemical research are known as chemists . Most chemists specialize in one or more sub-disciplines. Several concepts are essential for

1139-414: Is a pure substance which is composed of a single type of atom, characterized by its particular number of protons in the nuclei of its atoms, known as the atomic number and represented by the symbol Z . The mass number is the sum of the number of protons and neutrons in a nucleus. Although all the nuclei of all atoms belonging to one element will have the same atomic number, they may not necessarily have

1206-409: Is a set of states of a chemical system that have similar bulk structural properties, over a range of conditions, such as pressure or temperature . Physical properties, such as density and refractive index tend to fall within values characteristic of the phase. The phase of matter is defined by the phase transition , which is when energy put into or taken out of the system goes into rearranging

1273-586: Is a very useful means for predicting the feasibility of a reaction and determining the state of equilibrium of a chemical reaction, in chemical thermodynamics . A reaction is feasible only if the total change in the Gibbs free energy is negative, Δ G ≤ 0 {\displaystyle \Delta G\leq 0\,} ; if it is equal to zero the chemical reaction is said to be at equilibrium . There exist only limited possible states of energy for electrons, atoms and molecules. These are determined by

1340-422: Is also possible to define analogs in two-dimensional systems, which has received attention for its relevance to systems in biology . Atoms sticking together in molecules or crystals are said to be bonded with one another. A chemical bond may be visualized as the multipole balance between the positive charges in the nuclei and the negative charges oscillating about them. More than simple attraction and repulsion,

1407-439: Is also used to identify the composition of remote objects – like stars and distant galaxies – by analyzing their radiation spectra. The term chemical energy is often used to indicate the potential of a chemical substance to undergo a transformation through a chemical reaction or to transform other chemical substances. When a chemical substance is transformed as a result of its interaction with another substance or with energy,

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1474-483: Is built into the models via derivative terms i.e. accumulation of mass and energy. The advent of dynamic simulation means that the time-dependent description, prediction and control of real processes in real time has become possible. This includes the description of starting up and shutting down a plant, changes of conditions during a reaction, holdups, thermal changes and more. Dynamic simulation require increased calculation time and are mathematically more complex than

1541-464: Is called a mixture. Examples of mixtures are air and alloys . The mole is a unit of measurement that denotes an amount of substance (also called chemical amount). One mole is defined to contain exactly 6.022 140 76 × 10 particles ( atoms , molecules , ions , or electrons ), where the number of particles per mole is known as the Avogadro constant . Molar concentration is the amount of

1608-523: Is composed of gaseous matter that has been completely ionized, usually through high temperature. A substance can often be classified as an acid or a base . There are several different theories which explain acid–base behavior. The simplest is Arrhenius theory , which states that acid is a substance that produces hydronium ions when it is dissolved in water, and a base is one that produces hydroxide ions when dissolved in water. According to Brønsted–Lowry acid–base theory , acids are substances that donate

1675-472: Is dense; the mass of a nucleon is approximately 1,836 times that of an electron, yet the radius of an atom is about 10,000 times that of its nucleus. The atom is also the smallest entity that can be envisaged to retain the chemical properties of the element, such as electronegativity , ionization potential , preferred oxidation state (s), coordination number , and preferred types of bonds to form (e.g., metallic , ionic , covalent ). A chemical element

1742-464: Is electrically neutral and all valence electrons are paired with other electrons either in bonds or in lone pairs . Thus, molecules exist as electrically neutral units, unlike ions. When this rule is broken, giving the "molecule" a charge, the result is sometimes named a molecular ion or a polyatomic ion. However, the discrete and separate nature of the molecular concept usually requires that molecular ions be present only in well-separated form, such as

1809-537: Is more easily transferred between substances relative to light or other forms of electronic energy. For example, ultraviolet electromagnetic radiation is not transferred with as much efficacy from one substance to another as thermal or electrical energy. The existence of characteristic energy levels for different chemical substances is useful for their identification by the analysis of spectral lines . Different kinds of spectra are often used in chemical spectroscopy , e.g. IR , microwave , NMR , ESR , etc. Spectroscopy

1876-583: Is necessary to have experimental data which are usually obtained from factual data banks or, if no data are publicly available, from measurements . Using predictive methods is more cost effective than experimental work and also than data from data banks. Despite this advantage predicted properties are normally only used in early stages of the process development to find first approximate solutions and to exclude false pathways because these estimation methods normally introduce higher errors than correlations obtained from real data. Process simulation has encouraged

1943-400: Is sometimes called the central science because it provides a foundation for understanding both basic and applied scientific disciplines at a fundamental level. For example, chemistry explains aspects of plant growth ( botany ), the formation of igneous rocks ( geology ), how atmospheric ozone is formed and how environmental pollutants are degraded ( ecology ), the properties of the soil on

2010-468: Is the crystal structure , or arrangement, of the atoms. Another phase commonly encountered in the study of chemistry is the aqueous phase, which is the state of substances dissolved in aqueous solution (that is, in water). Less familiar phases include plasmas , Bose–Einstein condensates and fermionic condensates and the paramagnetic and ferromagnetic phases of magnetic materials. While most familiar phases deal with three-dimensional systems, it

2077-458: Is the quantum mechanical model . Traditional chemistry starts with the study of elementary particles , atoms , molecules , substances , metals , crystals and other aggregates of matter . Matter can be studied in solid, liquid, gas and plasma states , in isolation or in combination. The interactions, reactions and transformations that are studied in chemistry are usually the result of interactions between atoms, leading to rearrangements of

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2144-507: Is the probability of a molecule to have energy greater than or equal to E at the given temperature T. This exponential dependence of a reaction rate on temperature is known as the Arrhenius equation . The activation energy necessary for a chemical reaction to occur can be in the form of heat, light, electricity or mechanical force in the form of ultrasound . A related concept free energy , which also incorporates entropy considerations,

2211-526: Is useful in identifying periodic trends . A compound is a pure chemical substance composed of more than one element. The properties of a compound bear little similarity to those of its elements. The standard nomenclature of compounds is set by the International Union of Pure and Applied Chemistry (IUPAC). Organic compounds are named according to the organic nomenclature system. The names for inorganic compounds are created according to

2278-509: The Woodward–Hoffmann rules often come in handy while proposing a mechanism for a chemical reaction. According to the IUPAC gold book, a chemical reaction is "a process that results in the interconversion of chemical species." Accordingly, a chemical reaction may be an elementary reaction or a stepwise reaction . An additional caveat is made, in that this definition includes cases where

2345-455: The chemical bonds which hold atoms together. Such behaviors are studied in a chemistry laboratory . The chemistry laboratory stereotypically uses various forms of laboratory glassware . However glassware is not central to chemistry, and a great deal of experimental (as well as applied/industrial) chemistry is done without it. A chemical reaction is a transformation of some substances into one or more different substances. The basis of such

2412-493: The chemical industry . The word chemistry comes from a modification during the Renaissance of the word alchemy , which referred to an earlier set of practices that encompassed elements of chemistry, metallurgy , philosophy , astrology , astronomy , mysticism , and medicine . Alchemy is often associated with the quest to turn lead or other base metals into gold, though alchemists were also interested in many of

2479-469: The duet rule , and in this way they are reaching the electron configuration of the noble gas helium , which has two electrons in its outer shell. Similarly, theories from classical physics can be used to predict many ionic structures. With more complicated compounds, such as metal complexes , valence bond theory is less applicable and alternative approaches, such as the molecular orbital theory, are generally used. See diagram on electronic orbitals. In

2546-510: The inorganic nomenclature system. When a compound has more than one component, then they are divided into two classes, the electropositive and the electronegative components. In addition the Chemical Abstracts Service has devised a method to index chemical substances. In this scheme each chemical substance is identifiable by a number known as its CAS registry number . A molecule is the smallest indivisible portion of

2613-500: The interconversion of conformers is experimentally observable. Such detectable chemical reactions normally involve sets of molecular entities as indicated by this definition, but it is often conceptually convenient to use the term also for changes involving single molecular entities (i.e. 'microscopic chemical events'). An ion is a charged species, an atom or a molecule, that has lost or gained one or more electrons. When an atom loses an electron and thus has more protons than electrons,

2680-529: The intermolecular forces of a substance are such that the energy of the surroundings is not sufficient to overcome them, it occurs in a more ordered phase like liquid or solid as is the case with water (H 2 O); a liquid at room temperature because its molecules are bound by hydrogen bonds . Whereas hydrogen sulfide (H 2 S) is a gas at room temperature and standard pressure, as its molecules are bound by weaker dipole–dipole interactions . The transfer of energy from one chemical substance to another depends on

2747-440: The mass and energy balance to find a stable operating point on specified parameters. The goal of a process simulation is to find optimal conditions for a process. This is essentially an optimization problem which has to be solved in an iterative process. In the example above the feed stream to the column is defined in terms of its chemical and physical properties. This includes the composition of individual molecular species in

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2814-457: The natural sciences that studies the chemical elements that make up matter and compounds made of atoms , molecules and ions : their composition, structure, properties, behavior and the changes they undergo during reactions with other substances . Chemistry also addresses the nature of chemical bonds in chemical compounds . In the scope of its subject, chemistry occupies an intermediate position between physics and biology . It

2881-438: The size of energy quanta emitted from one substance. However, heat energy is often transferred more easily from almost any substance to another because the phonons responsible for vibrational and rotational energy levels in a substance have much less energy than photons invoked for the electronic energy transfer. Thus, because vibrational and rotational energy levels are more closely spaced than electronic energy levels, heat

2948-546: The Moon ( cosmochemistry ), how medications work ( pharmacology ), and how to collect DNA evidence at a crime scene ( forensics ). Chemistry has existed under various names since ancient times. It has evolved, and now chemistry encompasses various areas of specialisation, or subdisciplines, that continue to increase in number and interrelate to create further interdisciplinary fields of study. The applications of various fields of chemistry are used frequently for economic purposes in

3015-515: The Valence Shell Electron Pair Repulsion model ( VSEPR ), and the concept of oxidation number can be used to explain molecular structure and composition. An ionic bond is formed when a metal loses one or more of its electrons, becoming a positively charged cation, and the electrons are then gained by the non-metal atom, becoming a negatively charged anion. The two oppositely charged ions attract one another, and

3082-494: The atom is a positively charged ion or cation . When an atom gains an electron and thus has more electrons than protons, the atom is a negatively charged ion or anion . Cations and anions can form a crystalline lattice of neutral salts , such as the Na and Cl ions forming sodium chloride , or NaCl. Examples of polyatomic ions that do not split up during acid–base reactions are hydroxide (OH ) and phosphate (PO 4 ). Plasma

3149-412: The context of chemistry, energy is an attribute of a substance as a consequence of its atomic , molecular or aggregate structure . Since a chemical transformation is accompanied by a change in one or more of these kinds of structures, it is invariably accompanied by an increase or decrease of energy of the substances involved. Some energy is transferred between the surroundings and the reactants of

3216-475: The cubic equation of states and the Antoine equation were precursory developments of the 19th century. Initially process simulation was used to simulate steady state processes. Steady-state models perform a mass and energy balance of a steady state process (a process in an equilibrium state) independent of time. Dynamic simulation is an extension of steady-state process simulation whereby time-dependence

3283-518: The development of mathematical models in the fields of numerics and the solving of complex problems. The history of process simulation is related to the development of the computer science and of computer hardware and programming languages. Early implementations of partial aspects of chemical processes were introduced in the 1970s when suitable hardware and software (here mainly the programming languages FORTRAN and C ) became available. The modelling of chemical properties began much earlier, notably

3350-429: The energies and distributions characterize the availability of an electron to bond to another atom. The chemical bond can be a covalent bond , an ionic bond , a hydrogen bond or just because of Van der Waals force . Each of these kinds of bonds is ascribed to some potential. These potentials create the interactions which hold atoms together in molecules or crystals . In many simple compounds, valence bond theory ,

3417-444: The formation or dissociation of molecules, that is, molecules breaking apart to form two or more molecules or rearrangement of atoms within or across molecules. Chemical reactions usually involve the making or breaking of chemical bonds. Oxidation, reduction , dissociation , acid–base neutralization and molecular rearrangement are some examples of common chemical reactions. A chemical reaction can be symbolically depicted through

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3484-445: The ionic bond is the electrostatic force of attraction between them. For example, sodium (Na), a metal, loses one electron to become an Na cation while chlorine (Cl), a non-metal, gains this electron to become Cl . The ions are held together due to electrostatic attraction, and that compound sodium chloride (NaCl), or common table salt, is formed. In a covalent bond, one or more pairs of valence electrons are shared by two atoms:

3551-473: The main characteristics of a molecule is its geometry often called its structure . While the structure of diatomic, triatomic or tetra-atomic molecules may be trivial, (linear, angular pyramidal etc.) the structure of polyatomic molecules, that are constituted of more than six atoms (of several elements) can be crucial for its chemical nature. A chemical substance is a kind of matter with a definite composition and set of properties . A collection of substances

3618-399: The oil and gas industry. Bryan Research & Engineering, Inc. (BR&E) is a privately owned provider of software and engineering solutions to the oil, gas, refining and chemical industries. Since the company’s inception in 1974, BR&E has combined research and development in process simulation to provide clients with simulation tools. Process simulation Process simulation is

3685-419: The other isolated chemical elements consist of either molecules or networks of atoms bonded to each other in some way. Identifiable molecules compose familiar substances such as water, air, and many organic compounds like alcohol, sugar, gasoline, and the various pharmaceuticals . However, not all substances or chemical compounds consist of discrete molecules, and indeed most of the solid substances that make up

3752-631: The questions of modern chemistry. The modern word alchemy in turn is derived from the Arabic word al-kīmīā ( الكیمیاء ). This may have Egyptian origins since al-kīmīā is derived from the Ancient Greek χημία , which is in turn derived from the word Kemet , which is the ancient name of Egypt in the Egyptian language. Alternately, al-kīmīā may derive from χημεία 'cast together'. The current model of atomic structure

3819-478: The reaction absorbs heat from the surroundings. Chemical reactions are invariably not possible unless the reactants surmount an energy barrier known as the activation energy . The speed of a chemical reaction (at given temperature T) is related to the activation energy E, by the Boltzmann's population factor e − E / k T {\displaystyle e^{-E/kT}} – that

3886-433: The reaction in the form of heat or light ; thus the products of a reaction may have more or less energy than the reactants. A reaction is said to be exergonic if the final state is lower on the energy scale than the initial state; in the case of endergonic reactions the situation is the reverse. A reaction is said to be exothermic if the reaction releases heat to the surroundings; in the case of endothermic reactions ,

3953-544: The resulting electrically neutral group of bonded atoms is termed a molecule . Atoms will share valence electrons in such a way as to create a noble gas electron configuration (eight electrons in their outermost shell) for each atom. Atoms that tend to combine in such a way that they each have eight electrons in their valence shell are said to follow the octet rule . However, some elements like hydrogen and lithium need only two electrons in their outermost shell to attain this stable configuration; these atoms are said to follow

4020-404: The results. Offline process simulation can be used in the design, troubleshooting and optimisation of process plant as well as the conduction of case studies to assess the impacts of process modifications. Dynamic simulation is also used for operator training . Chemistry Chemistry is the scientific study of the properties and behavior of matter . It is a physical science within

4087-403: The rules of quantum mechanics , which require quantization of energy of a bound system. The atoms/molecules in a higher energy state are said to be excited. The molecules/atoms of substance in an excited energy state are often much more reactive; that is, more amenable to chemical reactions. The phase of a substance is invariably determined by its energy and the energy of its surroundings. When

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4154-474: The same mass number; atoms of an element which have different mass numbers are known as isotopes . For example, all atoms with 6 protons in their nuclei are atoms of the chemical element carbon , but atoms of carbon may have mass numbers of 12 or 13. The standard presentation of the chemical elements is in the periodic table , which orders elements by atomic number. The periodic table is arranged in groups , or columns, and periods , or rows. The periodic table

4221-403: The search for conditions outside the range of known properties. The development of models for a better representation of real processes is the core of the further development of the simulation software. Model development is done through the principles of chemical engineering but also control engineering and for the improvement of mathematical simulation techniques. Process simulation is therefore

4288-645: The solid crust, mantle, and core of the Earth are chemical compounds without molecules. These other types of substances, such as ionic compounds and network solids , are organized in such a way as to lack the existence of identifiable molecules per se . Instead, these substances are discussed in terms of formula units or unit cells as the smallest repeating structure within the substance. Examples of such substances are mineral salts (such as table salt ), solids like carbon and diamond, metals, and familiar silica and silicate minerals such as quartz and granite. One of

4355-493: The stream; the overall mass flowrate; the streams pressure and temperature. For hydrocarbon systems the Vapor-Liquid Equilibrium Ratios (K-Values) or models that are used to define them are specified by the user. The properties of the column are defined such as the inlet pressure and the number of theoretical plates. The duty of the reboiler and overhead condenser are calculated by the model to achieve

4422-695: The structure of the system, instead of changing the bulk conditions. Sometimes the distinction between phases can be continuous instead of having a discrete boundary' in this case the matter is considered to be in a supercritical state. When three states meet based on the conditions, it is known as a triple point and since this is invariant, it is a convenient way to define a set of conditions. The most familiar examples of phases are solids , liquids , and gases . Many substances exhibit multiple solid phases. For example, there are three phases of solid iron (alpha, gamma, and delta) that vary based on temperature and pressure. A principal difference between solid phases

4489-421: The study of chemistry; some of them are: In chemistry, matter is defined as anything that has rest mass and volume (it takes up space) and is made up of particles . The particles that make up matter have rest mass as well – not all particles have rest mass, such as the photon . Matter can be a pure chemical substance or a mixture of substances. The atom is the basic unit of chemistry. It consists of

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