Evaluation of heat current formulations for equilibrium molecular dynamics calculations of thermal conductivity

Alejandro Guajardo-Cuéllar1, David B Go, Mihir Sen

  • 1Department of Aerospace and Mechanical Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA. aguajard@nd.edu

Related Concept Videos

Heat Flow and Specific Heat01:12

Heat Flow and Specific Heat

Heat is a type of energy transfer that is caused by a temperature difference, and it can change the temperature of an object. Since heat is a form of energy, its SI unit is the joule (J). Another common unit of energy often used for heat is the calorie (cal), which is defined as the energy needed to change the temperature of 1 g of water by 1 °C, specifically between 14.5 °C and 15.5 °C, since the energy needed shows a slight temperature dependence. Another commonly used unit is the kilocalorie...
Conduction, Convection and Radiation: Problem Solving01:20

Conduction, Convection and Radiation: Problem Solving

There are three methods by which heat transfer can take place: conduction, convection, and radiation. Each method has unique and interesting characteristics, but all three have two things in common: they transfer heat solely because of a temperature difference; and the greater the temperature difference, the faster the heat transfer.
In order to solve a problem related to heat transfer, first of all, the situation needs to be examined to determine the type of heat transfer involved. This could...
Boundary Conditions for Current Density01:25

Boundary Conditions for Current Density

Current density becomes discontinuous across an interface of materials with different electrical conductivities. The normal component of the current density is continuous across the boundary.
Calorimetry01:19

Calorimetry

When objects at different temperatures are placed in contact with each other but isolated from everything else, they attain thermal equilibrium. A container that prevents heat transfer in or out is called a calorimeter, and the use of a calorimeter to make measurements is called calorimetry. Generally, these measurements involve heat or specific heat capacity. The term "calorimetry problem" is used for any problem where the specified objects are thermally isolated from their surroundings. An...
Constant Pressure Calorimetry03:02

Constant Pressure Calorimetry

Calorimetry is a technique used to measure the amount of heat involved in a chemical or physical process or to measure the heat transferred to or from a substance. The heat is exchanged with a calibrated and insulated device called the calorimeter. Calorimetry experiments are based on the assumption that there is no heat exchange between the insulated calorimeter and the external environment. The well-insulated calorimeters prevent the transfer of heat between the calorimeter and its external...
Quantifying Heat02:46

Quantifying Heat

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 higher temperature. When the atoms and...