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"Internal energy"
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How Closely Related Are Conformations of Protein Ions Sampled by IM-MS to Native Solution Structures?
Here, we critically evaluate the effects of changes in the ion internal energy (E
int
) on ion-neutral collision cross sections (CCS) of ions of two structurally diverse proteins, specifically the [M + 6H]
6+
ion of ubiquitin (ubq
6+
), the [M + 5H]
5+
ion of the intrinsically disordered protein (IDP) apo-metallothionein-2A (MT), and its partially- and fully-metalated isoform, the [Cd
i
MT]
5+
ion. The ion-neutral CCS for ions formed by “native-state” ESI show a strong dependence on E
int
. Collisional activation is used to increase E
int
prior to the ions entering and within the traveling wave (TW) ion mobility analyzer. Comparisons of experimental CCSs with those generated by molecular dynamics (MD) simulation for solution-phase ions and solvent-free ions as a function of temperature provide new insights about conformational preferences and retention of solution conformations. The E
int
-dependent CCSs, which reveal increased conformational diversity of the ion population, are discussed in terms of folding/unfolding of solvent-free ions. For example, ubiquitin ions that have low internal energies retain native-like conformations, whereas ions that are heated by collisional activation possess higher internal energies and yield a broader range of CCS owing to increased conformational diversity due to losses of secondary and tertiary structures. In contrast, the CCS profile for the IDP apoMT is consistent with kinetic trapping of an ion population composed of a wide range of conformers, and as the E
int
is increased, these structurally labile conformers unfold to an elongated conformation.
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Journal Article
Parameters of State in the Global Thermodynamics of Binary Ideal Gas Mixtures in a Stationary Heat Flow
In this paper, we formulate the first law of global thermodynamics for stationary states of the binary ideal gas mixture subjected to heat flow. We map the non-uniform system onto the uniform one and show that the internal energy U(S*,V,N1,N2,f1*,f2*) is the function of the following parameters of state: a non-equilibrium entropy S*, volume V, number of particles of the first component, N1, number of particles of the second component N2 and the renormalized degrees of freedom. The parameters f1*,f2*, N1,N2 satisfy the relation (N1/(N1+N2))f1*/f1+(N2/(N1+N2))f2*/f2=1 (f1 and f2 are the degrees of freedom for each component respectively). Thus, only 5 parameters of state describe the non-equilibrium state of the binary mixture in the heat flow. We calculate the non-equilibrium entropy S* and new thermodynamic parameters of state f1*,f2* explicitly. The latter are responsible for heat generation due to the concentration gradients. The theory reduces to equilibrium thermodynamics, when the heat flux goes to zero. As in equilibrium thermodynamics, the steady-state fundamental equation also leads to the thermodynamic Maxwell relations for measurable steady-state properties.
Journal Article
R Version of the Kedem–Katchalsky–Peusner Equations for Liquid Interface Potentials in a Membrane System
Peusner’s network thermodynamics (PNT) is an important way of describing processes in nonequilibrium thermodynamics. PNT allows energy transport and conversion processes in membrane systems to be described. This conversion concerns internal energy transformation into free and dissipated energies linked with the membrane transport of solutes. A transformation of the Kedem–Katchalsky (K-K) equations into the R variant of Kedem–Katchalsky–Peusner (K-K-P) equations was developed for the transport of binary electrolytic solutions through a membrane. The procedure was verified for a system in which a membrane Ultra Flo 145 Dialyser separated aqueous NaCl solutions. Peusner coefficients were calculated by the transformation of the K-K coefficients. Next, the coupling coefficients of the membrane processes and energy fluxes for electrolyte solutions transported through the membrane were calculated based on the Peusner coefficients. The efficiency of energy conversion in the membrane transport processes was estimated, and this coefficient increased nonlinearly with the increase in the solute concentration in the membrane. In addition, the energy fluxes as functions of ionic current density for constant solute fluxes were also investigated for membrane transport processes in the Ultra Flo 145 Dialyser membrane.
Journal Article
Distribution characteristics of pulverized coal and stress–gas pressure–temperature response laws in coal and gas outburst under deep mining conditions
Deep mining will increase the likelihood of coal and gas outburst accidents and do harm to the safety of coal mining. In this study, a coal and gas outburst experiment under deep high‐stress conditions was carried out and stress–gas pressure–temperature response laws in coal and rock surrounding the burst hole were evaluated. The experimental results showed that the stress response around the burst hole was intense and stress variation decreased as distance from the position to burst port increased. The gas pressure in the coal decreased sharply and oscillated several times during the burst process. The maximum rebound range was 0.05 MPa during this process. The decreasing rate of gas pressure reduced with the increase of the position‐burst port distance. The temperature response near the burst port was stronger than peripheral area. The gas internal energy was still the main energy source of coal and gas outbursts, accounting for 75% of the total energy, and played a key role in the burst process. The contribution of elastic potential energy was 22% under deep high‐stress conditions in this study. Based on the analysis of burst energy, the gas and stress were key factors of an outburst.
1.
A coal and gas outburst experiment under high‐stress condition was carried out.
2.
S–GP–T response laws surrounding the burst hole were evaluated.
3.
The burst coal distribution characteristics were obtained.
Journal Article
Internal Energy Relaxation Processes and Bulk Viscosities in Fluids
Internal energy relaxation processes in fluid models derived from the kinetic theory are revisited, as are related bulk viscosity coefficients. The apparition of bulk viscosity coefficients in relaxation regimes and the links with equilibrium one-temperature bulk viscosity coefficients are discussed. First, a two-temperature model with a single internal energy mode is investigated, then a two-temperature model with two internal energy modes and finally a state-to-state model for mixtures of gases. All these models lead to a unique physical interpretation of the apparition of bulk viscosity effects when relaxation characteristic times are smaller than fluid times. Monte Carlo numerical simulations of internal energy relaxation processes in model gases are then performed, and power spectrums of density fluctuations are computed. When the energy relaxation time is smaller than the fluid time, both the two temperature and the single-temperature model including bulk viscosity yield a satisfactory description. When the energy relaxation time is larger than the fluid time, however, only the two-temperature model is in agreement with Boltzmann equation. The quantum population of a He-H2 mixture is also simulated with detailed He-H2 cross sections, and the resulting bulk viscosity evaluated from the Green–Kubo formula is in agreement with the theory. The impact of bulk viscosity in fluid mechanics is also addressed, as well as various mathematical aspects of internal energy relaxation and Chapman–Enskog asymptotic expansion for a two-temperature fluid model.
Journal Article
Equation of State for Aluminum at High Entropies and Internal Energies in Shock Waves
The present theoretical work is devoted to the construction of a model of the equation of state for matter, where the specific volume is used as the thermodynamic potential, and the entropy and the thermal part of the internal energy act as thermodynamic variables. Based on the proposed model, called STEC, calculations were carried out for aluminum in the region of high internal energies and entropies. A comparison of the calculated shock adiabats with the available data from shock-wave experiments indicates that the constructed equation of state describes well the thermodynamic properties of aluminum up to a shock compression pressure of about 1 TPa. The proposed STEC equation-of-state model can be used in numerical simulations of various processes under extreme conditions at high energy densities.
Journal Article
What Is Heat? Can Heat Capacities Be Negative?
In the absence of work, the exchange of heat of a sample of matter corresponds to the change of its internal energy, given by the kinetic energy of random translational motion of all its constituent atoms or molecules relative to the center of mass of the sample, plus the excitation of quantum states, such as vibration and rotation, and the energy of electrons in excess to their ground state. If the sample of matter is equilibrated it is described by Boltzmann’s statistical thermodynamics and characterized by a temperature T. Monotonic motion such as that of the stars of an expanding universe is work against gravity and represents the exchange of kinetic and potential energy, as described by the virial theorem, but not an exchange of heat. Heat and work are two distinct properties of thermodynamic systems. Temperature is defined for the radiative cosmic background and for individual stars, but for the ensemble of moving stars neither temperature, nor pressure, nor heat capacities are properly defined, and the application of thermodynamics is, therefore, not advised. For equilibrated atomic nanoclusters, in contrast, one may talk about negative heat capacities when kinetic energy is transformed into potential energy of expanding bonds.
Journal Article
Network Derivation of Liquid Junction Potentials in Single-Membrane System
Peusner’s network thermodynamics (PNT) is one of the more important formalisms of nonequilibrium thermodynamics used to describe membrane transport and the conversion of the internal energy of the system into energy dissipated in the environment and free energy used for the work involved in the transport of solution components in membrane processes. A procedure of transformation the Kedem–Katchalsky (K-K) equations for the transport of binary electrolytic solutions through a membrane to the Kedem–Katchalsky–Peusner (K-K-P) equations based on the PNT formalism for liquid junction potentials was developed. The subject of the study was a membrane used for hemodialysis (Ultra Flo 145 Dialyser) and aqueous NaCl solutions. The research method was the L version of the K-K-P formalism for binary electrolyte solutions. The Peusner coefficients obtained from the transformations of the K-K formalism coefficients for the transport of electrolyte solutions through the artificial polymer membrane were used to calculate the coupling coefficients of the membrane processes and to calculate the dissipative energy flux. In addition, the dissipative energy flux, as a function of thermodynamic forces, made it possible to investigate the energy conversion of transport processes in the membrane system.
Journal Article
Effects of Layering Angle and Prestress on Dynamic Load Energy Conversion and Damage Mechanism of Sandstone
Previously conducted studies have established the conversion relationship between incident energy, reflected energy, transmitted energy and absorbed energy of rocks under dynamic load. In this paper, the combined dynamic and static loading tests of sandstone under different prestress and different bedding angles are carried out to explore the law of the influence of prestress and bedding angles on energy evolution and damage evolution. The purpose is to provide some reference for deep mining, rock engineering design and geological hazard assessment. The energy conversion and damage characteristics of sandstone in the whole process of deformation are studied, and the internal energy conversion mechanism of sandstone under dynamic load is proposed. It is found that the increase in prestress will lead to the increase in the initial energy value of sandstone and further affect the shape of the energy evolution curve. In addition, the relationship between strain and energy transformation is established, and it is found that the energy transformation in different stages is different. At the same time, the relationship between prestress and damage characteristics and bedding angle and damage characteristics is established, and it is found that bedding angle and prestress significantly affect the damage characteristics.
Journal Article