The reorientation dynamics of water confined within nanoscale, hydrophilic silica pores are investigated using molecular dynamics simulations. The effect of surface hydrogen-bonding and electrostatic interactions are examined by comparing with both a silica pore with no charges (representing hydrophobic confinement) and bulk water. The OH reorientation in water is found to slow significantly in...

The aim of this study was to understand the water-surface interactions of two chars obtained by gasification (pyrochar) and hydrothermal carbonization (hydrochar) of a poplar biomass. The two samples revealed different chemical compositions as evidenced by solid state (13)C NMR spectroscopy. In fact, hydrochar resulted in a lignin-like material still containing oxygenated functionalities. Pyroc...

A computer algorithm is implemented to construct 3D cubic pore networks that simultaneously honor nuclear magnetic resonance (NMR) and mercury injection capillary pressure (MICP) measurements on core samples. The algorithm uses discretized pore-body size distributions from NMR and pore-throat size vs. incremental pore-volume fraction information from MICP as initial inputs. Both pore-throat rad...

Mesoporous silica SBA-15 was modified in a three-step process to obtain a material with poly-N-isopropylacrylamide (PNIPAAM) grafted onto the inner pore surface. Water sorption calorimetry was implemented to characterize the materials obtained after each step regarding the porosity and surface properties. The modification process was carried out by (i) increasing the number of surface silanol g...

The force exerted on a targeting sequence by the electrical potential across the inner mitochondrial membrane is calculated on the basis of continuum electrostatics. The force is found to vary from 3.0 pN to 2.2 pN (per unit elementary charge) as the radius of the inner membrane pore (assumed aqueous) is varied from 6.5 to 12 A, its measured range. In the present model, the decrease in force wi...

To study the pore-mediated transport of ionic species across a lipid membrane, a series of molecular dynamics simulations have been performed of a dipalmitoyl-phosphatidyl-choline bilayer containing a preformed water pore in the presence of sodium and chloride ions. It is found that the stability of the transient water pores is greatly reduced in the presence of the ions. Specifically, the bind...

The scaling theory approach has been widely used as an effective method to describe the variation of soil hydraulic properties. In conventional scaling, reference retention curves and scaling factors are determined from minimization of residuals. Most previous studies have shown that scaling factors are lognormally distributed. In this study, we derived physically based scaling factors, assumin...

As part of a process to improve confidence in the results of regulatory modeling, predictions of the pesticide root zone model (PRZM) 3.12 were compared with measured data collected in nine different field leaching studies. Reasonable estimates of leaching were obtained with PRZM 3.12 in homogeneous soils where preferential flow is not significant. The PRZM 3.12 usually did a good job of predic...

Introduction: Age-related increase in cortical bone porosity is a major cause of the impaired strength of osteoporotic cortical bone. The majority of these pores, however, are below the resolution limit achievable in vivo. Water H NMR signal in bone at 3T results from two compartments: long T2 (T2 ≥ 1 ms), corresponding to free water in pores (‘pore water’); and short T2 (T2 ~ 300-400 μs), corr...

[1] Contaminant migration through the vadose zone may be influenced by the presence of mineral colloids that are mobilized during infiltration events. In this work, we report model calculations and experimental data on the role of pore water ionic strength in the transport of silica colloids through water-saturated and unsaturated porous media. The transport model solves the advection-dispersio...