At CD ComputaBio, we focus on providing accurate adsorption energy calculations to help you understand adsorbent and adsorbent interactions. By quantifying adsorption energies, our services enable you to design efficient adsorption processes, select optimal materials, and improve system performance.

Specific Services We Offer

• Calculation of adsorption energy

We use advanced calculation methods and models to calculate the adsorption energy of your adsorbent-adsorbent system. Our experts use quantum mechanical simulations or molecular dynamics simulations to accurately determine the strength of the adsorption interaction.

• Surface energy analysis

We evaluate the surface energy of various materials by calculating their adsorption energy on different adsorbents. This information helps to understand surface properties, wettability, and the feasibility of specific adsorption processes.

• Adsorption site analysis

Our services include the identification and analysis of the most favorable adsorption points on your material. By calculating energy profiles for different adsorption points, we help you optimize the design of your adsorbent and maximize adsorption efficiency.

Our Solutions

• System and geometry setup

Based on your specific adsorbent-sorbent system, we set up the simulation environment and define the initial geometry of the system. This step includes preparing the material and specifying the adsorption conditions.

• Computational simulations

We use quantum mechanical methods (e.g., density flooding theory) or molecular dynamics simulations to study the adsorption process. These simulations capture the energy changes associated with adsorbent-adsorbent interactions.

• Energy calculation

Using simulation results, we calculate the adsorption energy by analyzing the energy difference between the initial and final states of the system. This allows us to quantify the strength of adsorption and assess the stability of the adsorbent-adsorbent complex.

• Data analysis and visualization

We analyze adsorption energy data and provide you with detailed insights into adsorption behavior and preferred adsorption sites. We use visualization tools to present the results in a clear and understandable manner.

Advantages

• Scientific Expertise: Our team consists of experienced scientists and engineers with a deep understanding of adsorption phenomena and modeling techniques. We apply our knowledge to deliver reliable and accurate results.
• Robust Modeling Approaches: We utilize a range of adsorption isotherm models, ensuring that the chosen model accurately represents your specific system. Our parameter estimation techniques improve the model's fit to experimental data, enhancing reliability.
• Comprehensive Analysis: Our services go beyond data fitting. We analyze the models, validate their accuracy, and provide predictions for a wide range of operating conditions. This enables you to optimize your processes effectively.

Deliverables

• Adsorption energy analysis: We present the calculated adsorption energies and explain their significance in relation to your particular adsorbent-adsorbent system.
• Preferred adsorption sites: Our report includes an analysis of the adsorption sites showing the energy distribution at different locations on the adsorbent.
• Visualization of results: We provide visual representations, such as energy or heat maps, to help you effectively interpret and communicate adsorption energy data.

Why Choose Us?

Choose CD ComputaBio for accurate adsorption energy calculations to drive the optimization of your adsorption processes and materials. Contact us today to discuss your specific needs and benefit from our expertise in computational simulation and adsorption interaction analysis.

References

1. Chen G F, Yuan Y, Jiang H,et al. Electrochemical reduction of nitrate to ammonia via direct eight-electron transfer using a copper–molecular solid catalyst. Nature Energy, 2020, 5(8):1-9.
2. Gamble J F, Leane M, Olusanmi D , et al. Surface energy analysis as a tool to probe the surface energy characteristics of micronized materials—A comparison with inverse gas chromatography. International Journal of Pharmaceutics, 2012, 422(1-2):238-244.