Heat Capacity Calculations

The heat capacity formula comes in various forms, but they all amount to the same basic equation:

Q = mCΔT

This equation simply states that the change in heat Q of a closed system (a liquid, gas or solid material) is equal to the mass m of the sample times the temperature change ΔT times a parameter C called specific heat capacity, or just specific heat. The higher the value of C, the more heat a system can absorb while maintaining the same temperature increase.

Heat Capacity Calculations


Calculation of heat capacity can be performed by various methods, including experimental measurements and first-principles calculations. Experimental measurements involve heating the sample and measuring the heat absorbed or released, as well as the resulting temperature change. While experimental methods are highly accurate, they can be time-consuming and expensive.

Services Items

Heat Capacity Calculations

  • We use state-of-the-art computational techniques to perform first-principles calculations of heat capacities for a wide range of materials, including solids, liquids, gases, and complex mixtures. Our calculations are based on using quantum mechanical theory to solve the Schrödinger equation for the system. The heat capacity is then calculated based on the vibrational motion of the atoms or molecules in the material.
  • We use DFT methods to accurately capture the electronic structure and vibrational properties of materials.
  • Molecular dynamics simulations: Molecular dynamics simulations are used to study the behavior of atoms and molecules over time. We use molecular dynamics simulations to predict the thermodynamic properties of materials under different temperatures, pressures, and other conditions.


  • Heat capacity data: We provide detailed heat capacity data for a wide range of materials, including solid crystals, polymers, liquids, gases, and complex mixtures. Our data includes heat capacity, entropy, enthalpy, and other thermodynamic properties as a function of temperature.
  • Reporting and Analysis: Our team provides detailed reporting and analysis of computational results, including visualization of vibrational modes, comparison with experimental data, and insight into the underlying physical mechanisms that control heat capacity.


  • Data Collection: We collect information about our customers' materials, including their chemical composition, crystal structure, and any available experimental data on thermal properties.
  • Computational Setup: We set up computational simulations using appropriate software and methods, including DFT and molecular dynamics simulations where necessary.
  • Simulation execution: We run simulations using high-performance computing resources and analyze the resulting data, including vibration frequencies and amplitudes.
  • Reporting of results: We compile the data and analysis into a detailed report that includes recommendations for material optimization, if applicable.

Why Choose Us?

At CD ComputaBio, we pride ourselves on providing accurate and reliable heat capacity calculation services using state-of-the-art computational tools and techniques. Whether you are designing a new material, optimizing an existing material, or exploring the thermal properties of a complex mixture, our team of computational chemists and materials scientists can help. Contact us today to learn more about our heat capacity calculation services and how we can assist with your specific needs.

* For Research Use Only.