Process Dynamics Simulation of Pressure Swing Adsorption

Pressure Swing Adsorption (PSA) is a widely used gas separation technology that plays a crucial role in hydrogen fuel production. It's a process that relies on the different adsorption capacities of various gases on a solid adsorbent material under different pressures. PSA is particularly valuable in applications where high-purity hydrogen gas is required, such as in hydrogen fuel production for fuel cells.

Within the context of hydrogen fuel production, PSA is commonly used to purify hydrogen gas streams obtained from various sources (such as natural gas, water electrolysis, or biomass conversion) and upgrade them to high-purity levels suitable for use in fuel cells or other applications.

The process involves several steps:

Adsorption: The gas mixture (which usually contains hydrogen along with impurities like N2, CO2 and other trace gases) is introduced into a vessel containing a specialised adsorbent material. This material selectively adsorbs impurities with stronger affinity than hydrogen.

Pressurisation: The vessel is pressurised, which enhances the adsorption of the impurities onto the adsorbent material. This causes the hydrogen gas to be released and collected as a relatively pure stream.

Depressurisation (Desorption): The pressure in the vessel is reduced, causing the adsorbent material to release the adsorbed impurities. The released gases are then vented out of the H2 production system.

Purification: The process of pressurisation and depressurisation cycles (also known as "swing" cycles) is repeated multiple times to continually remove impurities from the hydrogen gas stream, thus purifying it to the desired level.

Hydrogen Recovery: The purified hydrogen gas is collected and stored for use in various applications, including as a clean fuel for fuel cells that produce electricity through a chemical reaction between hydrogen and oxygen.

The illustrations below show the process dynamics simulation of pressure swing adsoprtion (PSA).

advantages of using PSA for hydrogen production

Selectivity: Different adsorbents can be tailored to selectively adsorb specific impurities, resulting in high-purity hydrogen gas.
Reliability: PSA systems are robust and reliable, making them suitable for continuous operation.
Energy Efficiency: The process is based on pressure changes rather than extensive heating and cooling, making it relatively energy-efficient.
Scalability: PSA systems can be scaled up for various production capacities, making them suitable for a range of applications.

Hydrogen System Design

We provide hydrogen system design for the production, transportation or delivery of hydrogen fuel. We services clients in Sydney, Singapore, Brisbane, Melbourne and Perth

Physical Properties of Hydrogen

Hydrogen is the first element in the periodic table with the atomic number 1 and can be considered as an ideal gas over a wide range of (not too low) temperatures and (not too high, up to 10 MPa) pressures. At some point, however, like any other substance that is sufficiently cooled or compressed, hydrogen will act like a real gas. This behaviour when departing from an ideal gas can be predicted by the Redlich-Kwong-Soave equation of state. Boiling point of hydrogen at atmospheric pressure is 20.3 K (-252.87 deg C), below which the hydrogen gas turns into a liquid. 

The release of hydrogen as a liquefied gas usually results in the accumulation and formation of a liquid pool on the ground, which expands, depending on the volume spilled and the release rate, in radial direction away from the release point and which also immediately starts to vapourise. The most significant heat source is heat transport from the ground. Upon contact with the ground, the hydrogen will in a short initial phase slide on a vapour cushion (film boiling) due to the large temperature difference between liquid and ground. 

Hydrogen molecule has a molecular mass of 2 so it is a very small molecule and with its low viscosity, hydrogen may cause a safety issue with respect to the tendency of the gas to leak through a containment system. Diffusion in small amounts is even possible through intact materials, in particular organic materials, which may lead to gas accumulation in confined spaces. This behaviour also holds true for hydrogen in liquid state.

Chemical Properties of Hydrogen

Hydrogen is able to react chemically with most other elements. Hydrogen reacts both with non-metals (high electronegativity) and with metals (low electro-negativity) to form either ionic or covalent hydrides (e.g., HCl, H2O). As a fuel hydrogen represents a clean, environmentally benign energy carrier. In connection with oxygen, hydrogen is highly flammable over a wide range of concentrations. A stoichiometric hydrogen 2 air mixture, where all fuel is consumed upon reaction, that is, where maximum combustion energy is released, contains 29.5 vol% of hydrogen. The combustion product of hydrogen is water vapour. It burns in a nonluminous, almost invisible pale blue, hot flame to water vapour releasing the chemically bound energy as heat (gross heat of combustion). The flame temperature of a burning (premixed stoichiometric) hydrogen 2 air mixture is maximum 2,129.85 deg C.

The mass-related energy density of hydrogen at 132.5 MJ/kg, is very high, which is approximately 2.5 times more energy than is contained in 1 kg of natural gas. There is a wide flammability range of hydrogen (at room temperature) between 4 and 75 vol% of concentration in air. The lower flammability limit (LFL) as the minimum amount of fuel that supports combustion, is usually the “more important” limit, as it will be reached first in a continuous leakage. The flammability range widens with higher temperatures.

The potential for an explosion of a flammable hydrogen-air mixture is very high. The auto-ignition temperature, which is the minimum temperature of a hot surface that can ignite a flammable mixture, is with 584.85 deg C relatively high, but can be lowered by catalytic surfaces. The flash point of hydrogen is the lowest temperature at which the gas will ignite or form a flammable mixture with air. Since hydrogen is highly flammable, it has a very low flash point of -253.15 deg C at atmospheric pressure and will flash at all temperatures above its boiling point of -253.15 deg C. . This means that even a small spark or heat source can ignite hydrogen gas and cause a fire or explosion. The minimum ignition energy, that is, the spark energy required to ignite the “most easily ignitable hydrogen concentration in air” is with 0.02 mJ very low, much lower than for hydrocarbon-air mixtures. A weak spark or the electrostatic discharge, for example, by a human body that is about 10 mJ, would suffice for an ignition; this is, however, no different from other burnable gases. The minimum ignition energy is further decreasing with increasing temperature, pressure, or oxygen contents.

Hydrogen is a clean-burning fuel that has the potential to play a major role in reducing greenhouse gas emissions and addressing climate change. However, there are both benefits and risks associated with using hydrogen as a fuel.

Benefits of using hydrogen as fuel

- Clean Burning: When hydrogen is used as fuel, the only by product is water, making it a clean and environmentally friendly alternative to fossil fuels.
- Abundant: Hydrogen is the most abundant element in the universe and can be produced from renewable energy sources like solar, wind and hydropower.
- Versatile: Hydrogen can be used in a variety of applications, including transportation, power generation, and heating.
- High Energy Density: hydrogen has a high energy density, meaning that it can store a large amount of energy in a small amount of space.
Reduced Dependence on Fossil Fuels: By using H2 as fuel, dependence on fossil fuel can be reduced towards a more sustainable energy future.

Risks of using hydrogen as fuel

- Flammability: Hydrogen is highly flammable and can be explosive in certain conditions. Proper handling and storage are essential to prevent accidents.
- Production and Transportation Costs: Hydrogen production and transportation can be expensive, especially if fossil fuels are used as a source of energy.
Infrastructure Requirements: Hydrogen infrastructures, including production facilities, storage tanks, and distribution pipelines, need to be built.
Energy Efficiency: The process of producing hydrogen can be energy-intensive and may not be as efficient as other renewable energy sources.
Carbon Emissions: While hydrogen itself is a clean-burning fuel, the process of producing it can generate carbon emissions if fossil fuels are involved.

ASPEN Simulation Hydrogen - Jimmy Lea P/L

WHAT ARE THE Challenges of designing hydrogen fuel systems?

Designing a hydrogen fuel system, which includes not only the production plant but also the storage, distribution and utilisation aspects of hydrogen, poses its own unique set of challenges. Several of these challanges are:

Hydrogen Production Method: There are several methods of producing hydrogen, such as steam methane reforming, electrolysis and biomass gasification. Each method has its own set of technical complexities, costs and environmental considerations. Choosing the most fit-for-purpose and efficient production method for the plant requires careful analysis and consideration.

Storage and Compression: Hydrogen has a low energy density by volume, making it challenging to store and transport efficiently. Designing safe and cost-effective storage methods, such as high-pressure tanks or cryogenic storage is crucial. Compression and liquefaction processes add complexity and costs to the system.

Infrastructure Development: Establishing a hydrogen infrastructure that includes pipelines, refuelling stations and distribution networks is a significant challenge. Retrofitting existing infrastructure for hydrogen compatibility and integrating it with conventional fuel systems requires careful planning and investment.

Safety: Hydrogen is highly flammable and has a low ignition energy, making safety a primary concern. The design of hydrogen fuel systems must incorporate appropriate safety measures to prevent incidents, protect users and the public.

Material Compatibility: Hydrogen can cause embrittlement in certain materials, which can lead to mechanical failures and leaks. Selecting appropriate materials for components like pipelines, storage tanks and seals is critical to ensure the system's integrity and longevity.

Hydrogen Purity and Quality: Depending on the application, hydrogen needs to meet specific purity and quality standards. Removing impurities, such as trace moisture and other contaminants can be challenging and requires advanced purification technologies.

Energy Efficiency: The overall energy efficiency of a hydrogen fuel system is essential for its environmental and economic viability. Energy losses during production, storage and distribution should be minimized to maximize the net benefits of using hydrogen as a clean fuel.

Integration with Existing Infrastructure: Incorporating hydrogen into existing energy and transportation systems can be complex. Compatibility with current infrastructure and technologies, such as fuel cells and hydrogen-powered vehicles, is essential for a seamless transition.

Cost and Economics: Hydrogen production, storage, and distribution can be expensive, especially when compared to traditional fuels. Ensuring cost-effectiveness and a competitive price point is crucial for market adoption.​​

To minimise risks, quite often, process dynamic simulation is performed on the hydrogen fuel systems design.


ASPEN Simulation of PSA - Jimmy Lea P/L
Engineering & Simulation Consultants

WHAT is process dynamics simulation?

Process dynamics simulation of a chemical plant refers to the use of computational models and software to simulate the behaviour and performance of a chemical plant over time. It is a crucial tool in the field of chemical engineering, helping engineers and operators understand the dynamic behaviour of complex chemical processes under various operating conditions. The simulation allows them to predict how the plant will respond to changes in inputs, disturbances and equipment performance.

Here are some key aspects of process dynamics simulation of a chemical plant:

Modelling: The first step involves creating mathematical models that represent the physical and chemical processes occurring in the plant. These models include mass and energy balances, reaction kinetics, transport phenomena and thermodynamic properties of the materials involved.

Control Systems: Process dynamics simulation helps in the design, analysis and optimisation of control systems for the chemical plant. Engineers can develop and test different control strategies to maintain process variables within desired ranges and ensure stability and safety.

Equipment Performance: The simulation considers the behaviour of individual equipment such as reactors, distillation columns, pumps and heat exchangers. This information aids in identifying potential bottlenecks, inefficiencies and opportunities for improvement.

Transient Analysis: Unlike steady-state simulations, process dynamics simulations take into account time-dependent behaviour. It helps to analyse how the process variables change over time due to varying inputs, disturbances and system response. Such a simulation allows engineers to investigate the system's behaviour during start-up, shut-down, or when subjected to sudden changes or disturbances. Understanding transient behaviour is crucial for safety and process optimisation.

Scenario Analysis: Engineers can run various scenarios by altering parameters and inputs to assess the plant's response under different conditions. This helps in evaluating the plant's robustness and identifying critical operating points.

Troubleshooting and Optimisation: Process dynamics simulation assists in troubleshooting issues that may arise during plant operation. By analysing the dynamic behaviour, engineers can identify the root causes of problems and propose solutions for optimisation.

Training and Safety: Dynamic simulations can also be used for training operators, allowing them to learn how the plant behaves under different conditions without risking the actual plant. This contributes to improved safety and efficiency.

What are the benefits of conducting process dynamics simulation?

Conducting process dynamics simulation of a chemical plant offers numerous benefits for engineers, operators and decision-makers involved in the design, operation and optimisation of chemical processes. Some of the key advantages include:

Safety Improvement: Dynamic simulations allow engineers to study the behaviour of the plant under various conditions, including abnormal situations and disturbances. Identifying potential hazards and understanding how the plant responds to these scenarios helps in designing and implementing better safety measures.

Optimisation of Operations: Simulation enables the evaluation of different operating strategies and control schemes to find the most efficient and cost-effective ways to run the plant. Engineers can optimise the process to achieve higher yields, reduced energy consumption and improved overall performance.

Troubleshooting and Root Cause Analysis: When an issue arises in the plant, dynamic simulations can be used to troubleshoot the problem and identify its root cause. This speeds up the problem-solving process and helps prevent similar issues in the future.

Process Design and Scale-up: Simulations aid in the design and scale-up of chemical processes. Engineers can test the behaviour of a process at different scales and make informed decisions about equipment sizes and operating conditions before investing in physical prototypes.

Process Understanding: By visualising the dynamic behaviour of the chemical plant, engineers gain a deeper understanding of how different variables and parameters interact. This knowledge can lead to better decision-making and more effective process design.

Operator Training: Simulations provide a safe and controlled environment for training operators. New operators can learn how to handle the plant under various scenarios without risking the safety or productivity of the actual plant.

Environmental Impact Assessment: Simulations can be used to analyse the environmental impact of a chemical process. Engineers can evaluate how different process parameters affect emissions, waste generation and resource consumption.

Rapid Prototyping and Testing: Virtual simulations allow engineers to rapidly prototype and test process modifications or new ideas without physical changes to the plant. This speeds up the innovation process and reduces costs.

Decision Support: Dynamic simulations provide valuable data and insights that support decision-making at various levels, from short-term operational adjustments to long-term capital investments.

Process Control and Automation: The simulation helps in the development and testing of control strategies for process automation. This ensures that the plant operates within safe and efficient ranges while maintaining product quality.

Overall, process dynamics simulation is a powerful tool that enhances the understanding, safety and performance of chemical processes, leading to more reliable and cost-effective operations. It enables engineers to explore a wide range of scenarios and make informed decisions to optimise plant performance and achieve sustainability goals.