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Related Concept Videos

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Thermal Energy Microscopically, thermal energy is the kinetic energy associated with the random motion of atoms and molecules. Temperature is a quantitative measure of “hot” or “cold”, which depends on the amount of thermal energy. When the atoms and molecules in an object are moving or vibrating quickly, they have a higher average kinetic energy (KE) (or higher thermal energy), and the object is perceived as “hot”, or it is described as being at a...
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The heat capacity of a gas is the amount of heat energy required to raise the temperature of a unit mass of gas by one degree Celsius. It is an important thermodynamic property of gases, and its determination is essential in many industrial and scientific applications. Here are the steps to solve problems related to the heat capacities of gases:
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When a substance—isolated from its environment—is subjected to heat changes, corresponding changes in temperature and phase of the substance is observed; this is graphically represented by heating and cooling curves.
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Heat capacity is the ratio of heat absorbed by the substance corresponding to its temperature change. It is also called thermal capacity and the SI unit of heat capacity is J/K. Whereas, specific heat capacity is defined as the amount of heat necessary to change the temperature of 1 kg of a substance by 1 K and is also called massic heat capacity. Its SI unit is J/kg⋅K.
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For a system that undergoes a thermodynamic process at a constant volume condition, the heat absorbed is used only to increase the system's internal energy and not for doing any kind of work. While for a system undergoing a thermodynamic process under a constant pressure condition, the amount of heat absorbed is used not only for increasing the internal energy (as a function of temperature) but also for doing some work. The molar heat capacity is the amount of heat required to increase the...
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Heat Capacities of an Ideal Gas III01:25

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The number of independent ways a gas molecule can move along straight line, rotate, and vibrate is called its degrees of freedom. Supposing d represents the number of degrees of freedom of an ideal gas, the molar heat capacity at constant volume of an ideal gas in terms of d is
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New QSPRs for Liquid Heat Capacity.

Joseph Bloxham1, Daniel Hill1, Neil F Giles1

  • 1Department of Chemical Engineering, Brigham Young University, Engineering Building, Rm 330, Provo, Utah, 84602, United States.

Molecular Informatics
|January 24, 2022
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Quantitative Structure-Property Relationships (QSPRs) predict liquid heat capacity across temperatures. New QSPR models were developed using unique descriptors from the DIPPR database, improving upon existing methods.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry

Background:

  • Quantitative Structure-Property Relationships (QSPRs) are established predictive models in chemistry and engineering.
  • Existing QSPRs for liquid heat capacity are often limited to a single temperature (298.15 K) and struggle with oxygen-containing compounds.

Purpose of the Study:

  • To develop novel QSPR models for predicting liquid heat capacity at various temperatures.
  • To address limitations of existing QSPR models, particularly concerning temperature dependence and specific chemical functionalities.

Main Methods:

  • Utilized data from the DIPPR database.
  • Employed a novel search method for selecting molecular descriptors.
  • Developed QSPR models for liquid heat capacity prediction.

Main Results:

  • Successfully developed QSPR models for liquid heat capacity applicable across a range of temperatures.
  • The novel descriptor selection method showed improvement over existing QSPR approaches.
  • The models did not resolve prediction challenges associated with oxygen-containing chemical species.

Conclusions:

  • QSPR models can effectively predict liquid heat capacity at various temperatures.
  • The developed QSPR approach offers advancements in predicting thermophysical properties.
  • Further research is needed to address the prediction of liquid heat capacity for oxygen-containing compounds.