• KSTLE International Journal
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• 제2권1호
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• pp.55-58
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• 2001

The most widely-used orthopaedic grade polymer bearing liner material, ultrahigh molecular weight polyethylene (UHMWPE), for the total joint arthroplasty degrades after gamma-irradiation sterilization through the progressive oxidation in a shelf and in vivo. Oxidative degradation makes UHMWPE brittle and leads to decrease in mechanical properties. In this study the relationship between post-gamma-irradiation aging time and wear of UHMWPE was investigated. Six retrieved polyethylene hip liners implanted for 3-16 years and then stored in air for 1.5-6.5 years until tests were used. Two types of pin-on-disk wear testing were conducted by the uni-directional repeat pass rotating and by the linear reciprocating stainless steel disks against stationary polyethylene pins under 4Mpa at 1Hz with bovine serum lubrication in ambient environment. Wear of retrieved polyethylene hip liners does not have direct correlation with in vivo or total aging time. Linear reciprocal sliding motion generated more remarkable wear than uni-directional repeat pass sliding motion. It indicates that kinematic motion affects very crucially on the wear of aged UHMWPE having brittle white band region.

• 멤브레인
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• 제4권2호
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• pp.96-105
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• 1994

이 논문은 거대전하고분자의 막전달 현상을 위한 이론적 모델을 연구하는데 있다. 전기적 힘에 의한 전하고분자 물질의 형상은 빠르게 곧게 뻗으면서 진행되며, 곧게 뻗는 시간과 길이는 막 전달의 동적현상을 이해하는데 도움을 주고 있다. 빠르게 곧게 뻗을 때, 전하고분자의 두 끝이 전기힘 방향으로 동시에 끌리는 현상이 일어난다. 이같은 형식의 이해는 거대전하고분자의 막분리를 이해하는데 도움을 주고 있다.

• Bulletin of the Korean Chemical Society
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• 제19권4호
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• pp.422-428
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• 1998

In the present paper, we report a molecular dynamics (MD) simulation of non-rigid zeolite-A framework only as the base case for a consistent study of the role of intraframework interaction on several zeolite-A systems using the same technique in our previous studies of rigid zeolite-A frameworks. Usual bond stretching, bond angle bending, torsional rotational, and non-bonded Lennard-Jones and electrostatic interactions are considered as intraframework interaction potentials. The comparison of experimental and calculated structural parameters confirms the validity of our MD simulation for zeolite-A framework. The radial distribution functions of non-rigid zeolite-A framework atoms characterize the vibrational motion of the framework atoms. Mean square displacements are all periodic with a short period of 0.08 ps and a slow change in the amplitude of the vibration with a long period of 0.53 ps. The displacement auto-correlation (DAC) and neighbor-correlation (DNC) functions describe the up-and-down motion of the framework atoms from the center of α-cage and the back-and-forth motion on each ring window from the center of each window. The DAC and DNC functions of the framework atoms from the center of α-cage at the 8-ring windows have the same period of the up-and-down motion, but those functions from the center of 8-ring window at the 8-ring windows are of different periods of the back-and-forth motion.

• 한국생물정보학회:학술대회논문집
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• 한국생물정보시스템생물학회 2005년도 BIOINFO 2005
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• pp.305-310
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• 2005

Internal motion of the protein has been described in many papers with C$_{\alpha}$ correlation coefficients to find motional correlation and functional characteristics. To describe the secondary structural motion and stability in protein, we have studied molecular dynamics (MD) simulations on FADD Death Domain and FADD Death Effector Domain which have a similar structure but have different functional characteristics. After 10ns MD simulations, the inter-helical motional correlations and the hydrogen bond ratios were compared between the two domains. From these data we could distinctly compare the internal motions of them and could explain the differences in experimental thermodynamic melting behaviors at molecular level.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2010년 춘계학술대회논문집
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• pp.575-580
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• 2010

In this work, the electrophoretic motion of dsDNA molecule represented by a polymer through an artificial nano-pore in a membrane is simulated using the numerical method combining the lattice Boltzmann and Langevin molecular dynamic method. The polymer motion is represented by Langevin molecular dynamics technique while the fluid flow is taken into account by fluctuating lattice-Boltzmann method. The hydrodynamic interactions between the polymer and solvent in a confined space with a membrane having a hole are considered explicitly through the frictional and the random forces. The electric field intensity over the space is obtained from a finite difference method. Initially, the polymer is placed at one side of the space, and an electric field is applied to drive the polymer to the other side of the space through the nano-pore. In future, we plan to study the effect of the polymer size and the electric field on the electrophoretic velocity.

• Bulletin of the Korean Chemical Society
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• 제29권3호
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• pp.641-646
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• 2008

Equilibrium molecular dynamics simulations in a canonical ensemble are performed to evaluate the transport coefficients of several Lennard-Jones (LJ) mixtures at a liquid argon states of 94.4 K and 1 atm via modified Green-Kubo formulas. Two component mixture of A and B is built by considering the interaction between A and A as the attractive (A) potential, that between A and B as the attractive potential (A), and that between B and B as the repulsive potential (R), labelled as AAR mixture. Three more mixtures - ARA, ARR, and RAR are created in the same way. The behavior of the LJ energy and the transport properties for all the mixtures is easily understood in terms of the portion of attractive potential (A %). The behavior of the thermal conductivities by the translational energy transport due to molecular motion exactly coincides with that of diffusion constant while that of the thermal conductivities by the potential energy transport due to molecular motion is easily understood from the fact that the LJ energy of AAR, ARR, and RAR mixtures increases negatively with the increase of A % from that of the pure repulsive system while that of ARA changes rarely.

• 한국의학물리학회지:의학물리
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• 제24권1호
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• pp.76-83
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• 2013

진단 및 치료분야에서 호흡 움직임이 미치는 영향에 대한 연구는 외부 움직임을 관찰하여 실시되었으나, 이러한 외부 움직임은 내부 장기의 실제 움직임을 반영하지 못한다. 이에 본 연구에서는 개의 흉부 내 비침습적 이식이 가능한 인공 폐결절을 제작하여 동물실험에 대한 적용가능성을 확인하고 PET 영상 획득 및 방사선조사 시 움직임의 영향을 평가하고자하였다. 인공폐결절은 8 Fr 일회용 위장용 영양공급튜브를 개조하여 제작하였다. 제작된 결절모델은 마취된 개 4마리에 기관을 경유하여 기관지에 삽입한 뒤 방사선투시장치를 이용하여 위치를 확인하였다. PET 촬영용 인공폐결절은 내강에 $^{18}F$-FDG를 주입한 뒤 호흡운동 모사체에 장착하여 정지 상태, 10 rpm과 15 rpm의 종축 왕복운동간 PET 촬영을 실시하였다. 방사선조사용 인공폐결절은 유리선량계를 이식한 뒤 PET 촬영 시와 동일한 호흡운동 모사체에 장착하여 정지 상태, 10 rpm과 15 rpm의 종축 왕복운동간 1 Gy 선량을 조사하였다. 인공폐결절은 방사선투시장치 영상에서 실험동물의 후엽 근위부 세기관지에 이식되며 호흡에 따라 결절의 위치가 변화함을 확인하였다. PET 영상에서의 인공폐결절은 모사된 호흡 움직임에 따라 움직임에 의한 인공산물을 나타내었으며, 호흡동조게이트 시 SNR은 7.21로 기준영상의 SNR 10.15에 비해 감소하였으나 프로파일상 게이트영상의 영상계수는 정적영상에 비해 기준영상과 유사하여 PET 영상의 질을 개선함을 확인하였다. 방사선조사 실험간 인공폐결절 내 삽입된 유리선량계에 조사된 조사선량은 정지 상태와 10 rpm의 종축 왕복운동에서 0.91 Gy로 차이를 보이지 않았으나, 15 rpm의 종축 왕복운동에서 0.90 Gy로 오차범위 내 감소를 나타내었으며, 이온 전리함을 통한 조사선량 검출에서도 근소한 감소를 나타내었다. 본 실험에서 제작된 인공폐결절은 실험동물의 후엽 근위부 세기관지에 높은 재현성을 보이며 방사선투시 영상에서 폐의 내부 움직임을 반영하였다. PET 영상 내 움직임에 의한 인공산물이 관찰되며, 방사선 조사연구에서는 호흡운동이 미약한 영상 흐림을 일으킴을 확인하였다. 따라서 본 인공폐결절은 진단 및 치료분야에서 실험동물을 이용한 움직임 기반 진단 및 치료 평가에 유용한 도구로 사용될 것으로 기대된다.

• 한국자기공명학회논문지
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• 제14권1호
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• pp.18-27
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• 2010

The NMR spectrum and spin-lattice relaxation times, $T_1$, of the $^{1}H$ nuclei in $(NH_{4})_{2}Cd_{2}(SO_{4})_{3}$ single crystals were obtained. The two minima in $T_1$ in the paraelectric phase are attributed to the reorientational motions of the $NH_{4}^{+}$ groups. The $^{1}H\;T_1$ of the $(NH_{4})_{2}Cd_{2}(SO_{4})_{3}$ crystals can be described with Bloembergen- Purcell-Pound (BPP) theory. The experimental value of $T_1$ can be expressed in terms of an isotropic correlation time ${\tau}_H$ for molecular motions by using the BPP theory, and determine the role of protons in these processes.

• 대한기계학회논문집A
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• 제31권8호
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• pp.826-832
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• 2007

Fully flexible cell preserves Hamiltonian in structure so that the symplectic time integrator is applicable to the equations of motion. In the direct formulation of fully flexible cell N-Sigma-T ensemble, a generalized leapfrog time integration (GLF) is applicable for fully flexible cell simulation, but the equations of motion by GLF has structure of implicit algorithm. In this paper, the time integration formula is derived for the fully flexible cell molecular dynamics simulation by using the splitting time integration. It separates flexible cell Hamiltonian into terms corresponding to each of Hamiltonian term. Thus the simple and completely explicit recursion formula was obtained. We compare the performance and the result of present splitting time integration with those of the implicit generalized leapfrog time integration.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.837-842
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• 2003

In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed “on the fly” using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.