Homogeneous random fields and statistical mechanics [PDF]
, 1974 We illustrate the connection between homogeneous perturbations of homogeneous Gaussian random fields over Rn or Zn, with values in Rm, and classical as well as quantum statistical mechanics.
Høegh-Krohn, Raphael +3 more
core +1 more source
Calculation of the Voronoi boundary for lens-shaped particles and spherocylinders [PDF]
, 2013 6 pages, 3 figures19 pages, 8 figures19 pages, 8 ...
Makse, HA +4 more
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Energetics of lipid bilayers with applications to deformations induced by inclusions [PDF]
, 2013 A new energy for the description of large deformations of lipid bilayers is formulated with mathematical rigor. This energy is derived by considering the smectic A liquid crystalline nature of lipid bilayers and the coupling between the deformations of ...
De Vita, R., Stewart, Iain W.
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Nonequilibrium statistical mechanics of anharmonic crystals with self-consistent stochastic reservoirs [PDF]
Physical Review E, 2004 We consider a d-dimensional crystal with an arbitrary harmonic interaction and an anharmonic on-site potential, with stochastic Langevin heat bath at each site. We develop an integral formalism for the correlation functions that is suitable for the study of their relaxation (time decay) as well as their behavior in space. Furthermore, in a perturbative
Pereira, Emmanuel, Falcao, Ricardo
openaire +3 more sources
SI2: Automated Statistical Mechanics for the First-Principles Prediction of Finite Temperature Properties of Crystals [PDF]
, 2020 Poster describing the CASM software package. The CASM software package automates first-principles statistical mechanics calculations of crystalline solids ...
Anton Van der Ven (5133422)
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Limit of validity of Ostwald's rule of stages in a statistical mechanical model of crystallization [PDF]
The Journal of Chemical Physics, 2011 We have only rules of thumb with which to predict how a material will crystallize, chief among which is Ostwald's rule of stages. It states that the first phase to appear upon transformation of a parent phase is the one closest to it in free energy.
Hedges, Lester O., Whitelam, Stephen
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Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
STATISTICAL MECHANICS MODELING OF MESOSCALE DEFORMATION IN METALS [PDF]
, 2013 The research under this project focused on a theoretical and computational modeling of dislocation dynamics of mesoscale deformation of metal single crystals.
El-Azab, Anter
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Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties [PDF]
Proceedings of the National Academy of Sciences, 2017 Significance Some nanoporous, crystalline materials possess dynamic/flexible constituents, for example, a ligand that can rotate. Much like the induced-fit model of enzyme–substrate binding in biology, these dynamic moieties often change conformation when gas molecules adsorb.
Simon, Cory M. +3 more
openaire +4 more sources
FEBS Letters, EarlyView.We present robust protocols for the preparation of supported lipid bilayers (SLBs) incorporating either Salmonella smooth LPS or outer membrane vesicles (OMVs). We use a combination of quartz crystal microbalance with dissipation (QCM‐D) and fluorescence microscopy to both characterize the SLBs of various compositions and to probe their interactions ...
Hudson P. Pace +6 more
wiley +1 more source