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Flying Ice Cube
In molecular dynamics (MD) simulations, the flying ice cube effect is an artifact in which the energy of high-frequency fundamental modes is drained into low-frequency modes, particularly into zero-frequency motions such as overall translation and rotation of the system. The artifact derives its name from a particularly noticeable manifestation that arises in simulations of particles in vacuum, where the system being simulated acquires high linear momentum and experiences extremely damped internal motions, freezing the system into a single conformation reminiscent of an ice cube or other rigid body flying through space. The artifact is entirely a consequence of molecular dynamics algorithms and is wholly unphysical, since it violates the principle of equipartition of energy. Origin and avoidance The flying ice cube artifact arises from repeated rescalings of the velocities of the particles in the simulation system. Velocity rescaling is a means of imposing a thermostat on the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics. Because molecular systems typically consist of a vast number of particles, it is impossible to determine the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods. However, long MD simulations are mathematically ill-conditioned, generating cumulative erro ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Frequency
Frequency is the number of occurrences of a repeating event per unit of time. It is also occasionally referred to as ''temporal frequency'' for clarity, and is distinct from ''angular frequency''. Frequency is measured in hertz (Hz) which is equal to one event per second. The period is the interval of time between events, so the period is the reciprocal of the frequency. For example, if a heart beats at a frequency of 120 times a minute (2 hertz), the period, —the interval at which the beats repeat—is half a second (60 seconds divided by 120 beats). Frequency is an important parameter used in science and engineering to specify the rate of oscillatory and vibratory phenomena, such as mechanical vibrations, audio signals (sound), radio waves, and light. Definitions and units For cyclical phenomena such as oscillations, waves, or for examples of simple harmonic motion, the term ''frequency'' is defined as the number of cycles or vibrations per unit of time. The ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fundamental Mode
A normal mode of a dynamical system is a pattern of motion in which all parts of the system move sinusoidally with the same frequency and with a fixed phase relation. The free motion described by the normal modes takes place at fixed frequencies. These fixed frequencies of the normal modes of a system are known as its natural frequencies or resonant frequencies. A physical object, such as a building, bridge, or molecule, has a set of normal modes and their natural frequencies that depend on its structure, materials and boundary conditions. The most general motion of a system is a superposition of its normal modes. The modes are normal in the sense that they can move independently, that is to say that an excitation of one mode will never cause motion of a different mode. In mathematical terms, normal modes are orthogonal to each other. General definitions Mode In the wave theory of physics and engineering, a mode in a dynamical system is a standing wave state of ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Translation (physics)
In Euclidean geometry, a translation is a geometric transformation that moves every point of a figure, shape or space by the same distance in a given direction. A translation can also be interpreted as the addition of a constant vector to every point, or as shifting the origin of the coordinate system. In a Euclidean space, any translation is an isometry. As a function If \mathbf is a fixed vector, known as the ''translation vector'', and \mathbf is the initial position of some object, then the translation function T_ will work as T_(\mathbf)=\mathbf+\mathbf. If T is a translation, then the image of a subset A under the function T is the translate of A by T . The translate of A by T_ is often written A+\mathbf . Horizontal and vertical translations In geometry, a vertical translation (also known as vertical shift) is a translation of a geometric object in a direction parallel to the vertical axis of the Cartesian coordinate system. Often, vertical translations a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Rotation
Rotation, or spin, is the circular movement of an object around a '' central axis''. A two-dimensional rotating object has only one possible central axis and can rotate in either a clockwise or counterclockwise direction. A three-dimensional object has an infinite number of possible central axes and rotational directions. If the rotation axis passes internally through the body's own center of mass, then the body is said to be ''autorotating'' or '' spinning'', and the surface intersection of the axis can be called a '' pole''. A rotation around a completely external axis, e.g. the planet Earth around the Sun, is called ''revolving'' or ''orbiting'', typically when it is produced by gravity, and the ends of the rotation axis can be called the '' orbital poles''. Mathematics Mathematically, a rotation is a rigid body movement which, unlike a translation, keeps a point fixed. This definition applies to rotations within both two and three dimensions (in a plane and in spa ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Vacuum
A vacuum is a space devoid of matter. The word is derived from the Latin adjective ''vacuus'' for "vacant" or " void". An approximation to such vacuum is a region with a gaseous pressure much less than atmospheric pressure. Physicists often discuss ideal test results that would occur in a ''perfect'' vacuum, which they sometimes simply call "vacuum" or free space, and use the term partial vacuum to refer to an actual imperfect vacuum as one might have in a laboratory or in space. In engineering and applied physics on the other hand, vacuum refers to any space in which the pressure is considerably lower than atmospheric pressure. The Latin term ''in vacuo'' is used to describe an object that is surrounded by a vacuum. The ''quality'' of a partial vacuum refers to how closely it approaches a perfect vacuum. Other things equal, lower gas pressure means higher-quality vacuum. For example, a typical vacuum cleaner produces enough suction to reduce air pressure by around 20%. But h ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Momentum
In Newtonian mechanics, momentum (more specifically linear momentum or translational momentum) is the product of the mass and velocity of an object. It is a vector quantity, possessing a magnitude and a direction. If is an object's mass and is its velocity (also a vector quantity), then the object's momentum is : \mathbf = m \mathbf. In the International System of Units (SI), the unit of measurement of momentum is the kilogram metre per second (kg⋅m/s), which is equivalent to the newton-second. Newton's second law of motion states that the rate of change of a body's momentum is equal to the net force acting on it. Momentum depends on the frame of reference, but in any inertial frame it is a ''conserved'' quantity, meaning that if a closed system is not affected by external forces, its total linear momentum does not change. Momentum is also conserved in special relativity (with a modified formula) and, in a modified form, in electrodynamics, quantum mechanics, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ice Cube
An ice cube is a small piece of ice, which is typically rectangular as viewed from above and trapezoidal as viewed from the side. Ice cubes are products of mechanical refrigeration and are usually produced to cool beverages. They may be produced at home in a freezer with an ice tray or in an automated ice-making accessory. They may also be produced industrially and sold commercially. Origin of production American physician and inventor John Gorrie built a refrigerator in 1844 with the purpose of producing ice to cool air. His refrigerator produced ice which hung from the ceiling in a basin to lower the ambient room temperature. During his time, bad air quality was thought to cause disease. Therefore, in order to help prevent and treat sickness, he pushed for the draining of swamps and the cooling of sickrooms. Production Trays and bags Ice cube trays are designed to be filled with water, then placed in a freezer until the water freezes into ice, producing ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Rigid Body
In physics, a rigid body (also known as a rigid object) is a solid body in which deformation is zero or so small it can be neglected. The distance between any two given points on a rigid body remains constant in time regardless of external forces or moments exerted on it. A rigid body is usually considered as a continuous distribution of mass. In the study of special relativity, a perfectly rigid body does not exist; and objects can only be assumed to be rigid if they are not moving near the speed of light. In quantum mechanics, a rigid body is usually thought of as a collection of point masses. For instance, molecules (consisting of the point masses: electrons and nuclei) are often seen as rigid bodies (see classification of molecules as rigid rotors). Kinematics Linear and angular position The position of a rigid body is the position of all the particles of which it is composed. To simplify the description of this position, we exploit the property that the body is ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Algorithm
In mathematics and computer science, an algorithm () is a finite sequence of rigorous instructions, typically used to solve a class of specific problems or to perform a computation. Algorithms are used as specifications for performing calculations and data processing. More advanced algorithms can perform automated deductions (referred to as automated reasoning) and use mathematical and logical tests to divert the code execution through various routes (referred to as automated decision-making). Using human characteristics as descriptors of machines in metaphorical ways was already practiced by Alan Turing with terms such as "memory", "search" and "stimulus". In contrast, a heuristic is an approach to problem solving that may not be fully specified or may not guarantee correct or optimal results, especially in problem domains where there is no well-defined correct or optimal result. As an effective method, an algorithm can be expressed within a finite amount of space ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Equipartition Theorem
In classical statistical mechanics, the equipartition theorem relates the temperature of a system to its average energies. The equipartition theorem is also known as the law of equipartition, equipartition of energy, or simply equipartition. The original idea of equipartition was that, in thermal equilibrium, energy is shared equally among all of its various forms; for example, the average kinetic energy per degree of freedom in translational motion of a molecule should equal that in rotational motion. The equipartition theorem makes quantitative predictions. Like the virial theorem, it gives the total average kinetic and potential energies for a system at a given temperature, from which the system's heat capacity can be computed. However, equipartition also gives the average values of individual components of the energy, such as the kinetic energy of a particular particle or the potential energy of a single spring. For example, it predicts that every atom in a monatomic ideal ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Velocity
Velocity is the directional speed of an object in motion as an indication of its rate of change in position as observed from a particular frame of reference and as measured by a particular standard of time (e.g. northbound). Velocity is a fundamental concept in kinematics, the branch of classical mechanics that describes the motion of bodies. Velocity is a physical vector quantity; both magnitude and direction are needed to define it. The scalar absolute value (magnitude) of velocity is called , being a coherent derived unit whose quantity is measured in the SI (metric system) as metres per second (m/s or m⋅s−1). For example, "5 metres per second" is a scalar, whereas "5 metres per second east" is a vector. If there is a change in speed, direction or both, then the object is said to be undergoing an ''acceleration''. Constant velocity vs acceleration To have a ''constant velocity'', an object must have a constant speed in a constant direction. Constant directi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
